Browse
Submit Data
Databases
API
Help

Dataset Information

20 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

4,7-Phenanthrolinium perchlorate-5-methyl-1,2,4-triazolo[1,5-a]pyrimidin-7(4H)-one-water (1/1/2).

ABSTRACT: The asymmetric unit of the title compound, C(12)H(9)N(2) (+)·ClO(4) (-)·C(6)H(6)N(4)O·2H(2)O, contains a monoprotonated 4,7-phenanthrolinium (47phen) cation, a perchlorate anion balancing its charge, a neutral mol-ecule of 5-methyl-1,2,4-triazolo[1,5-a]pyrimidin-7(4H)-one (HmtpO) and two inter-stitial water mol-ecules. In the crystal structure, the acidic H atoms of 47phenH(+) and HmtpO form strong hydrogen bonds with the water mol-ecules, which in turn act as hydrogen-bond donors, forming links between them and towards the carbonyl O atom of HmtpO, the non-protonated N atom of 47phen(+) and one of the O atoms of the anion.

SUBMITTER: Caballero AB

PROVIDER: S-EPMC2979915 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

2-Methyl-sulfanyl-1,2,4-triazolo[1,5-a]quinazolin-5(4H)-one.

Project description:The non-H atoms of the title compound, C(10)H(8)N(4)OS, lie approximately in a common plane (r.m.s. deviation = 0.058?Å). In the crystal, two mol-ecules are linked across a center of inversion by a pair of N-H?N hydrogen bonds, forming a a dimer.

| S-EPMC3379379 | biostudies-literature

2-Methyl-sulfonyl-1,2,4-triazolo[1,5-a]quinazolin-5(4H)-one.

Project description:The triazoloquinazoline fused-ring system of the title compound, C(10)H(8)N(4)O(3)S, is essentially planar (r.m.s. deviation = 0.027?Å). In the crystal, adjacent mol-ecules are linked by N-H?O(sulfon-yl) hydrogen bonds, generating a helical chain running along the b axis.

| S-EPMC3379380 | biostudies-literature

2-Methyl-sulfanyl-1,2,4-triazolo[1,5-a]quinazoline-5(4H)-thione.

Project description:In the title compound, C10H8N4S2, comprising fused six-, six- and five-membered rings, the mol-ecule is close to being planar (r.m.s. deviation of the non-H atoms = 0.041?Å). The S-bound methyl group is folded away from the single N atom of the triazole ring and the NH group of the six-membered ring, allowing for the formation of centrosymmetric eight-membered {?HNCN}2 synthons in the crystal. The resulting inversion dimers are connected into supra-molecular stacks aligned along the b-axis direction by ?-? inter-actions [centroid-centroid distances = 3.6531?(12) and 3.7182?(12)?Å].

| S-EPMC3588520 | biostudies-literature

2-Benz-yloxy-1,2,4-triazolo[1,5-a]quinazolin-5(4H)-one.

Project description:The title compound, C(16)H(12)N(4)O(2), is a functionalized triazoloquinazoline with a substituted benz-yloxy group attached at the 2-position of a triazole spacer. The triazoloquinazoline fused-ring system is approximately planar (r.m.s. deviation = 0.016 Å) while the benzyl substituent is perpendicular to the ring system, making a dihedral angle of 65.29 (6)°. The phenyl ring of the benz-yloxy moiety is equally disordered over two sets of sites. A centrosymmetric N-H⋯N hydrogen bond connects mol-ecules into dimers.

| S-EPMC3151920 | biostudies-literature

2-Phenyl-7-(4-pyridyl-methyl-amino)-1,2,4-triazolo[1,5-a][1,3,5]triazin-5(4H)-one.

Project description:In the title compound, C(16)H(13)N(7)O, the 1,2,4-triazolo[1,5-a][1,3,5]triazine heterocyclic system is essentially planar (r.m.s. deviation = 0.0375?Å). The attached benzene ring lies almost in the mean plane of 1,2,4-triazolo[1,5-a][1,3,5]triazine [dihedral angle = 1.36?(23)°], while the pyridine ring is turned out of this plane by the amino-methyl bridge [dihedral angle = 69.22?(9)°]. The amino group H atom is involved in intra-molecular hydrogen bonding with a triazole N atom. In the crystal, mol-ecules are connected via C(=O)NH?N hydrogen bonds into C(11) chains parallel to [100]. The amino group H atom acts as a hydrogen-bond donor, forming an NH?O=C hydrogen bond with the carbonyl O atom, which links the mol-ecules into C(6) chains running along [011] and [01].

| S-EPMC3050179 | biostudies-literature

3-Methyl-4-(2-phenyl-1,2,4-triazolo[1,5-a]pyrimidin-7-yl)furazan.

Project description:In the title mol-ecule, C14H10N6O, the planes of the methyl-furazan fragment and the phenyl ring attached to the triazolo-pyrimidine bicycle are twisted from the mean plane of the bicycle at angles of 45.92?(5) and 5.45?(4)°, respectively. In the crystal, ?-? inter-actions, indicated by short distances [in the range 3.456?(3)-3.591?(3)?Å] between the centroids of the five- and six-membered rings of neighbouring mol-ecules, link the mol-ecules into stacks propagating along the c-axis direction.

| S-EPMC3884314 | biostudies-literature

Ethyl 2-(2-amino-5-methyl-1,2,4-triazolo[1,5-a]pyrimidin-7-yl)acetate.

Project description:The nine-membered fused-ring of the title compound, C(10)H(13)N(5)O(2), is approximately planar [maximum deviation = 0.012?(1)?Å]; the bond angle at the methylene C atom is 111.33?(10)°. In the crystal, the amino group forms hydrogen bonds to the N atoms of the triazole rings of adjacent mol-ecules, generating a ribbon running along the a axis.

| S-EPMC3254570 | biostudies-literature

Ethyl 5-chloro-methyl-2-methyl-sulfanyl-7-phenyl-4,7-dihydro-1,2,4-triazolo[1,5-a]pyrimidine-6-carboxyl-ate.

Project description:In the title compound, C(16)H(17)ClN(4)O(2)S, the bicyclic triazolopyrimidine ring system is nearly planar and oriented with respect to the benzene ring at a dihedral angle of 87.24?(3)°. In the crystal structure, inter-molecular N-H?N hydrogen bonds link the mol-ecules into centrosymmetric dimers; an intra-molecular C-H?O hydrogen bond is also present.

| S-EPMC2915003 | biostudies-literature

2-Phen-oxy-1,2,4-triazolo[1,5-a]quinazol-in-5(4H)-one.

Project description:The triazoloquinazole ring system in the title compound, C(15)H(10)N(4)O(2) is approximately planar (r.m.s. deviation = 0.035?Å). The phenyl ring of the phen-oxy substitutent is aligned at 59.3?(1)° with respect to this ring system. In the crystal, two mol-ecules are linked about a center of inversion by a pair of N-H?O hydrogen bonds, generating a dimer.

| S-EPMC3379382 | biostudies-other

Ethyl 2-benzyl-sulfanyl-7-(2-chloro-phen-yl)-5-methyl-4,7-dihydro-1,2,4-triazolo[1,5-a]pyrimidine-6-carboxyl-ate.

Project description:In the title compound, C(22)H(21)ClN(4)O(2)S, the bicyclic triazolopyrimidine ring system is nearly planar, and oriented at dihedral angles of 89.45?(3)° with respect to the chlorobenzene ring and 87.03?(3)° with respect to the terminal phenyl ring. In the crystal structure, mol-ecules are linked by ?-? stacking inter-actions between the triazolopyrimidine rings [centroid-centroid distances of 3.88?(1) and 3.63?(1)?Å].

| S-EPMC2915002 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data