1,5-diphenyl-3-(thiophene-2-carbonyl)-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

C22H14N4O2S — CID 2816212

IUPAC1,5-diphenyl-3-(thiophene-2-carbonyl)-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESO=C(c1cccs1)c1nn(-c2ccccc2)c2nc(=O)cc(-c3ccccc3)n12
InChIInChI=1S/C22H14N4O2S/c27-19-14-17(15-8-3-1-4-9-15)25-21(20(28)18-12-7-13-29-18)24-26(22(25)23-19)16-10-5-2-6-11-16/h1-14H
InChIKeyNVPQMFIDKFDOCK-UHFFFAOYSA-N
MW398.45 g/mol
LogP3.84
Rot. Bonds4

About 1,5-diphenyl-3-(thiophene-2-carbonyl)-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

1,5-diphenyl-3-(thiophene-2-carbonyl)-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (PubChem CID 2816212) has the molecular formula C22H14N4O2S and a molecular weight of 398.45 g/mol. Its IUPAC name is 1,5-diphenyl-3-(thiophene-2-carbonyl)-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.

Molecular Properties

Compound Name1,5-diphenyl-3-(thiophene-2-carbonyl)-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
PubChem CID2816212
Molecular FormulaC22H14N4O2S
Molecular Weight398.45 g/mol
Exact Mass398.08
IUPAC Name1,5-diphenyl-3-(thiophene-2-carbonyl)-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESO=C(c1cccs1)c1nn(-c2ccccc2)c2nc(=O)cc(-c3ccccc3)n12
InChIInChI=1S/C22H14N4O2S/c27-19-14-17(15-8-3-1-4-9-15)25-21(20(28)18-12-7-13-29-18)24-26(22(25)23-19)16-10-5-2-6-11-16/h1-14H
InChIKeyNVPQMFIDKFDOCK-UHFFFAOYSA-N
XLogP3.84
TPSA69.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-(7-oxo-1,5-diphenyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]-1,5-diphenyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 102097082
6-[(4-methoxyphenyl)methyl]-1-(4-methylphenyl)-3-(thiophene-2-carbonyl)-[1,2,4]triazolo[3,4-c][1,2,4]triazin-5-one
CID 1284643
3-benzoyl-5-oxo-1,7-diphenyl-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
CID 11661659
4-(6-acetyl-8-oxo-10-phenyl-12-thiophen-2-yl-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-4-yl)benzenesulfonamide
CID 90681501
5-phenyl-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 568454
[1-(3-chlorophenyl)-3-phenylpyrazol-5-yl] thiophene-2-carboxylate
CID 42726947
[3-(thiophene-2-carbonyl)naphthalen-2-yl]-thiophen-2-ylmethanone
CID 5082064
6-cyano-5-oxo-N,1,7-triphenyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
CID 980005
[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 4781966
(5-methyl-2-phenylfuran-3-yl)-thiophen-2-ylmethanone
CID 134835171
1,3,5-triphenylpyrazole
CID 626614
1-(4-methylphenyl)-5-phenylpyrazole-3-carboxylic acid
CID 750183

Frequently Asked Questions

What is the IUPAC name of 1,5-diphenyl-3-(thiophene-2-carbonyl)-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The IUPAC name of 1,5-diphenyl-3-(thiophene-2-carbonyl)-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (CID 2816212) is 1,5-diphenyl-3-(thiophene-2-carbonyl)-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.
What is the SMILES notation for 1,5-diphenyl-3-(thiophene-2-carbonyl)-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The canonical SMILES for 1,5-diphenyl-3-(thiophene-2-carbonyl)-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is O=C(c1cccs1)c1nn(-c2ccccc2)c2nc(=O)cc(-c3ccccc3)n12.
What is the InChIKey of 1,5-diphenyl-3-(thiophene-2-carbonyl)-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The InChIKey is NVPQMFIDKFDOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N4O2S/c27-19-14-17(15-8-3-1-4-9-15)25-21(20(28)18-12-7-13-29-18)24-26(22(25)23-19)16-10-5-2-6-11-16/h1-14H.
What are the key properties of 1,5-diphenyl-3-(thiophene-2-carbonyl)-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
1,5-diphenyl-3-(thiophene-2-carbonyl)-[1,2,4]triazolo[4,3-a]pyrimidin-7-one has a molecular weight of 398.45 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-diphenyl-3-(thiophene-2-carbonyl)-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is sourced from PubChem (CID 2816212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).