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N-Carbethoxy-N'-(3-phenyl-1H-1,2,4-triazol-5-yl)thiourea.

ABSTRACT: The title compound {systematic name: ethyl N-[N-(3-phenyl-1H-1,2,4-triazol-5-yl)carbamothio-yl]carbamate}, C(12)H(13)N(5)O(2)S, exists in the 3-phenyl-5-thio-ureido-1H-1,2,4-triazole tautomeric form stabilized by intra-molecular hydrogen bonding between the endocyclic NH H atom and the thio-ureido S atom. The mol-ecular structure is also stabilized by intra-molecular N-H⋯O=C hydrogen bonds arranged in an S(6) graph-set motif within the carbethoxy-thio-urea moiety. The mean planes of the phenyl and 1,2,4-triazole rings make a dihedral angle of 7.61 (11)°. In the crystal, the mol-ecules form two types of inversion dimers. Inter-molecular hydrogen bonds are arranged in R(2) (2)(6) and R(2) (2)(8) graph-set motifs, together forming a network parallel to (111).

SUBMITTER: Dolzhenko AV

PROVIDER: S-EPMC2979925 | biostudies-literature |

REPOSITORIES: biostudies-literature

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N-Carbethoxy-N'-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]thiourea.

Project description:THE TITLE COMPOUND, [SYSTEMATIC NAME: ethyl ({[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]amino}carbonothioyl)carbamate], C(13)H(16)N(5)O(2)S, exists in the 3-aryl-5-thio-ureido-1H-1,2,4-triazole tautomeric form. The mol-ecular structure is stabilized by intra-molecular hydrogen bonding (N-H?S=C between the endocyclic N-bound H atom and the thio-ureido S atom, and N-H?O=C within the ethoxy-carbonyl-thio-urea unit), both arranged in an S(6) graph-set motif. The mean planes of the phenyl and 1,2,4-triazole rings make a dihedral angle of 6.59?(10)°. In the crystal structure, the mol-ecules form two types of centrosymmetric dimers connected by inter-molecular hydrogen bonds; in the first, the N-NH triazole sides of two mol-ecules are connected [R(2) (2)(6) graph-set motif] and the second is an N-H?S=C inter-action between the imide H atoms and the thio-carbonyl S atoms [R(2) (2)(8) graph-set motif]. Together, they form a network parallel to the (111) plane.

| S-EPMC2983713 | biostudies-literature

1-Phenyl-2-(1H-1,2,4-triazol-1-yl)ethanol.

Project description:In the title compound, C(10)H(11)N(3)O, the planar five- and six-membered rings are nearly parallel to each other, making a dihedral angle of 2.52?(5)°. Weak inter-molecular C-H?O hydrogen bonds link the mol-ecules into centrosymmetric dimers and strong inter-molecular O-H?N hydrogen bonds link the dimers into infinite chains along the b axis.

| S-EPMC2961775 | biostudies-literature

3-Phenyl-1H-1,2,4-triazol-5-amine-5-phenyl-1H-1,2,4-triazol-3-amine (1/1).

Project description:In the title compound, C(8)H(8)N(4)·C(8)H(8)N(4), two tautomers, viz. 3-phenyl-1,2,4-triazol-5-amine and 5-phenyl-1,2,4-triazol-3-amine, are crystallized together in equal amounts. The 3-phenyl-1,2,4-triazol-5-amine mol-ecule is essentially planar; the phenyl ring makes a dihedral angle of 2.3?(2)° with the mean plane of the 1,2,4-triazole ring. In the 5-phenyl-1,2,4-triazol-3-amine tautomer, the mean planes of the phenyl and 1,2,4-triazole rings form a dihedral angle of 30.8?(2)°. The ?-electron delocalization of the amino group with the 1,2,4-triazole nucleus in the 3-phenyl-1,2,4-triazol-5-amine mol-ecule is more extensive than that in the 5-phenyl-1,2,4-triazol-3-amine tautomer. The mol-ecules are linked into a two-dimensional network parallel to (100) by N-H?N hydrogen bonds.

| S-EPMC2968046 | biostudies-literature

1-{4-[(1H-1,2,4-Triazol-1-yl)meth-yl]benz-yl}-1H-1,2,4-triazol-4-ium perchlorate.

Project description:In the crystal structure of the title compound, C(12)H(13)N(6) (+)·ClO(4) (-), the cation, located about an inversion center, is monoprotonated, and one H atom is disordered over two sites on N atoms of the two triazole rings, each with an occupancy factor of 0.5. The perchlorate anion has C(2) symmetry, the Cl atom and one O atom lying on the twofold rotation axis; the anion is thus disordered over two sites of equal occupancy. In the cation, the triazole ring makes a dihedral angle of 84.75?(7)° with the plane of the benzene ring. In the crystal, inter-molecular N-H?N hydrogen bonding between the triazole and triazolium rings links the cations into a wave-like supra-molecular chain. Weak inter-molecular C-H?N and C-H?O hydrogen bonding is also present.

| S-EPMC2983622 | biostudies-literature

2-(5-{6-[5-(Pyrazin-2-yl)-1H-1,2,4-triazol-3-yl]pyridin-2-yl}-1H-1,2,4-triazol-3-yl)pyrazine.

Project description:In the title mol-ecule, C(17)H(11)N(11), the five rings are almost coplanar [maxium deviation 0.1949?(1)?Å]. The dihedral angles between the two pyrazine rings and the two triazole rings are 1.52?(4) and 2.51?(5)°, respectively. The central pyridine ring forms dihedral angles of 5.57?(1) and 1.71?(1)° with the two triazole rings. The crystal packing consists of a three-dimensional network structure generated by inter-molecular N-H?N hydrogen bonds. The crystal structure is further consolidated by ?-? stacking [centroid-to-centroid distances 3.599?(10) and 4.769?(13)?Å].

| S-EPMC3200783 | biostudies-literature

3-Benzyl-sulfanyl-5-(4-phenyl-1H-1,2,3-triazol-1-ylmeth-yl)-4H-1,2,4-triazol-4-amine.

Project description:The mol-ecule of the title compound, C(18)H(17)N(7)S, is non-planar, with a dihedral angle of 71.4?(4)° between the two triazole rings, and an angle of 15.5?(3)° between the two phenyl rings. An intra-molecular N-H?S hydrogen bond forms a five-membered ring.

| S-EPMC2962172 | biostudies-literature

1-Phenyl-2-(1H-1,2,4-triazol-1-yl)ethanone.

Project description:In the mol-ecule of the title compound, C(10)H(9)N(3)O, the triazole and phenyl rings are nearly perpendicular to each other, with a dihedral angle of 88.72?(4)°. In the crystal structure, inter-molecular C-H?O and C-H?N hydrogen bonds link the mol-ecules. There are C-H?? contacts between the 1,2,4-triazole rings, and between the phenyl and 1,2,4-triazole rings, and there is a weak ?-? contact between the 1,2,4-triazole and phenyl rings [centroid-to-centroid distance = 4.547?(1)?Å].

| S-EPMC2962216 | biostudies-other

2-[4-(1H-1,2,4-Triazol-1-yl)phen-yl]-1H-benzimidazole.

Project description:In the title compound, C(15)H(11)N(5), the benzimidazole ring system is nearly planar [maximum deviation = 0.039?(2)?Å], and is oriented at a dihedral angle of 28.85?(10)° with respect to the benzene ring; the dihedral angle between the triazole and benzene rings is 17.30?(15)°. In the crystal N-H?N hydrogen bonds link the mol-ecules into chains. Weak C-H?N inter-actions are also present.

| S-EPMC3470242 | biostudies-literature

4-Amino-1-(2-benzoyl-1-phenyl-eth-yl)-3-phenyl-1H-1,2,4-triazol-5(4H)-thione.

Project description:In the title compound, C(23)H(20)N(4)OS, the two phenyl rings of the diphenyl-propanone fragment form a dihedral angle of 86.8?(1)°, and the third phenyl ring attached to the triazole ring is twisted from the latter at 40.1?(1)°. In the crystal, mol-ecules are paired into centrosymmetric dimers via pairs of inter-molecular N-H?O and N-H?S hydrogen bonds.

| S-EPMC3051625 | biostudies-literature

Bis(5-phenyl-1H-1,2,4-triazol-3-yl) disulfide dihydrate.

Project description:A crystallographic twofold axis passing through the centre of the disulfide linkage in the title compound, C(16)H(12)N(6)S(2)·2H(2)O, results in one-half of the mol-ecule and one uncoordinated water mol-ecule described in the asymmetric unit. In the mol-ecule, the mean planes of the benzene and triazole rings are close to being coplanar and are separated by a dihedral angle of 2.08?(15)°. The triazole rings are twisted by a dihedral angle of 37.67?(6)° from the disulfide linkage. The crystal packing is stabilized by inter-molecular N-H?O and O-H?N hydrogen bonds with the water mol-ecules, forming a three-dimensional supra-molecular network.

| S-EPMC3089328 | biostudies-other

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