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2-Ethyl-sulfanyl-7-fluoro-3-(1H-1,2,4-triazol-1-yl)-4H-thio-chromen-4-one.

ABSTRACT: The asymmetric unit of the title compound, C(13)H(10)FN(3)OS(2), contains two independent mol-ecules, which differ slightly in the relative orientations of the triazole and ethyl-sulfanyl groups with respect to the planar thio-chromen-4-one frameworks. The dihedral angles between the mean planes of the triazole groups and the corresponding six-membered C(5)OS rings are 56.8 (1) and 52.9 (1)°, while the S-C-S-C dihedral angles are -11.7 (2) and -16.3 (2)°. In the crystal structure, inter-molecular C-H⋯O and C-H⋯N hydrogen bonds link the mol-ecules in a stacked arrangement along the a axis. A weak intramolecular C-H⋯·O interaction results in the formation of a non-planar five-membered ring.

SUBMITTER: Xiao T

PROVIDER: S-EPMC3007947 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Ethyl 2-{[7-fluoro-4-oxo-3-(1H-1,2,4-triazol-1-yl)-4H-thio-chromen-2-yl]sulfan-yl}acetate.

Project description:In the title compound, C(15)H(12)FN(3)O(3)S(2), the two six-membered rings are essentially coplanar, their mean plnes making a dihedral angle of 1.1?(2)°. The carbonyl C, the two attached non-fused C atoms and the S atom deviate from the plane of the benzene ring by -0.046?(5), -0.017?(5), 0.000?(6), 0.026?(4)?Å, respectively. The angle between the mean planes of the triazole ring and the sulfur heterocycle is 53.3?(1)°. In the crystal, inter-molecular C-H?O hydrogen bonds link the mol-ecules in a stacked arrangement along the a axis.

| S-EPMC3007513 | biostudies-literature

7-Fluoro-2-(prop-2-en-1-ylsulfan-yl)-3-(1H-1,2,4-triazol-1-yl)-4H-thio-chromen-4-one.

Project description:The asymmetric unit of the title compound, C(14)H(10)FN(3)OS(2), contains two independent mol-ecules which differ in the relative orientations of the triazole and allyl-sulfanyl groups with respect to the planar thio-chromen-4-one frameworks. The N-N-C-C torsion angles are 128.2?(5) and -120.9?(5)°, while the C-S-C-S torsion angles are -17.4?(4) and 16.4?(4)°. In the crystal, inter-molecular C-H?O and C-H?N hydrogen bonds link the mol-ecules in a stacked arrangement along the a axis.

| S-EPMC3151981 | biostudies-literature

7-Diethyl-amino-2-propyl-sulfan-yl-3-(1H-1,2,4-triazol-1-yl)-4H-thio-chromen-4-one.

Project description:In the title compound, C(18)H(22)N(4)OS(2), the six-membered rings are almost coplanar, showing a dihedral angle between the mean planes of 9.0 (4)°, while the triazol ring is nearly perpendicular to the thio-chromen-4-one unit, making an angle of 89.8 (4)°. In the crystal, C-H⋯N hydrogen bonds link the mol-ecules in a stacked arrangement along the c axis.

| S-EPMC3344555 | 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

4-Benzyl-1-p-tolyl-1H-1,2,4-triazol-5(4H)-one.

Project description:In the title compound, C(16)H(15)N(3)O, the triazole ring makes dihedral angles of 7.08?(2) and 74.53?(3)° with the two outer aromatic rings. The crystal packing is stabilized by very short inter-molecular C-H?O hydrogen bonds and weak ?-? stacking inter-actions [centroid-to-centroid distance 3.632?(3)?Å], resulting in the formation of zigzag chains parallel to the b axis.

| S-EPMC2968189 | biostudies-literature

1-(4-Chloro-phen-yl)-1H-1,2,4-triazol-5(4H)-one.

Project description:In the title compound, C8H6ClN3O, the dihedral angle between the 1,2,4-triazole and benzene rings is 4.60 (9)° and an intra-molecular C-H⋯O inter-action closes an S(6) ring. In the crystal, inversion dimers linked by pairs of N-H⋯O hydrogen bonds generate R 2 (2)(8) loops and C-H⋯O inter-actions link the dimers into [100] chains. Weak π-π stacking inter-actions [centroid-centroid distance = 3.644 (1) Å] are also observed.

| S-EPMC3998536 | biostudies-literature

1-(4-Chloro-2-fluoro-phen-yl)-4-difluoro-methyl-3-methyl-1H-1,2,4-triazol-5(4H)-one.

Project description:In the crystal structure of the title compound, C(10)H(7)ClF(3)N(3)O, pairs of mol-ecules are connected into dimers via pairs of C-H⋯O hydrogen bonds. The dihedral angle between the benzene ring and attached triazolone ring is 53.2 (1)°.

| S-EPMC3344009 | biostudies-literature

4-(2,3-Dihydroxybenzyl-ideneamino)-3-methyl-1H-1,2,4-triazol-5(4H)-one.

Project description:All the non-H atoms of the title compound, C(10)H(10)N(4)O(3), are almost coplanar, the maximum deviation from planarity being 0.065?(3)?Å. The dihedral angle between the aromatic rings is 1.66?(6)°. The mol-ecule adopts the enol-imine tautomeric form with an intra-molecular hydrogen-bonding inter-action between the Schiff base N atom and the hydr-oxy group. In the crystal, inter-molecular N-H?O and O-H?O hydrogen bonds link the mol-ecules into a three-dimensional network.

| S-EPMC2972010 | biostudies-literature

3-Meth-oxy-4-methyl-1H-1,2,4-triazol-5(4H)-one monohydrate.

Project description:In the title hydrate, C(4)H(7)N(3)O(2)·H(2)O, all the non-H atoms lie on a crystallographic mirror plane. The H atoms of both methyl groups are disordered over two sets of sites. In the crystal, N-H⋯O(w) and O(w)-H⋯O(k) (w = water and k = ketone) hydrogen bonds link the components into (010) sheets.

| S-EPMC3379480 | biostudies-literature

3-Benzyl-sulfanyl-1H-1,2,4-triazol-5-amine.

Project description:In the title mol-ecule, C(9)H(10)N(4)S, the dihedral angle between the benzene and triazole rings is 81.05?(5)°. In the crystal, N-H?N hydrogen bonds link the mol-ecules into infinite zigzag chains along [010].

| S-EPMC3254435 | biostudies-literature

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