3-benzoyl-5-oxo-1,7-diphenyl-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile

C25H15N5O2 — CID 11661659

IUPAC3-benzoyl-5-oxo-1,7-diphenyl-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc2n(-c3ccccc3)nc(C(=O)c3ccccc3)n2c1=O
InChIInChI=1S/C25H15N5O2/c26-16-20-21(17-10-4-1-5-11-17)27-25-29(24(20)32)23(22(31)18-12-6-2-7-13-18)28-30(25)19-14-8-3-9-15-19/h1-15H
InChIKeyUEJCDSJJFRAIHV-UHFFFAOYSA-N
MW417.43 g/mol
LogP3.65
Rot. Bonds4

About 3-benzoyl-5-oxo-1,7-diphenyl-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile

3-benzoyl-5-oxo-1,7-diphenyl-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile (PubChem CID 11661659) has the molecular formula C25H15N5O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is 3-benzoyl-5-oxo-1,7-diphenyl-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name3-benzoyl-5-oxo-1,7-diphenyl-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
PubChem CID11661659
Molecular FormulaC25H15N5O2
Molecular Weight417.43 g/mol
Exact Mass417.12
IUPAC Name3-benzoyl-5-oxo-1,7-diphenyl-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc2n(-c3ccccc3)nc(C(=O)c3ccccc3)n2c1=O
InChIInChI=1S/C25H15N5O2/c26-16-20-21(17-10-4-1-5-11-17)27-25-29(24(20)32)23(22(31)18-12-6-2-7-13-18)28-30(25)19-14-8-3-9-15-19/h1-15H
InChIKeyUEJCDSJJFRAIHV-UHFFFAOYSA-N
XLogP3.65
TPSA93.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Related Compounds

6-cyano-5-oxo-N,1,7-triphenyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
CID 980005
ethyl 6-cyano-1-(3-methylphenyl)-5-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate
CID 980025
5-benzoyl-12-methyl-7-phenyl-15-oxa-4,6,7,9,11-pentazapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-1,5,8,10,12,16,18,20-octaene-3,14-dione
CID 102366087
3-amino-5-oxo-7-phenyl-[1,3]thiazolo[3,2-a]pyrimidine-2,6-dicarbonitrile
CID 1285614
1,5-diphenyl-3-(thiophene-2-carbonyl)-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 2816212
4-(4-methoxybenzoyl)-2,5-diphenylpyrazole-3-carbonitrile
CID 154708815
5-acetyl-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonitrile
CID 71377669
(2,5-diphenyltriazol-4-yl)-phenylmethanone
CID 13297593
5-amino-3-benzoyl-1-(4-chlorophenyl)pyrazole-4-carbonitrile
CID 14362916
1-[2-[2-(5-cyano-6-oxo-2,4-diphenylpyrimidin-1-yl)ethyldisulfanyl]ethyl]-6-oxo-2,4-diphenylpyrimidine-5-carbonitrile
CID 11467992
phenyl-(1,4,5-triphenylpyrazol-3-yl)methanone
CID 59163086
3-hydroxy-2,8-bis(4-methylphenyl)-4,6-dioxopyrimido[2,1-b][1,3]thiazine-7-carbonitrile
CID 139226962

Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-5-oxo-1,7-diphenyl-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile?
The IUPAC name of 3-benzoyl-5-oxo-1,7-diphenyl-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile (CID 11661659) is 3-benzoyl-5-oxo-1,7-diphenyl-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile.
What is the SMILES notation for 3-benzoyl-5-oxo-1,7-diphenyl-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile?
The canonical SMILES for 3-benzoyl-5-oxo-1,7-diphenyl-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile is N#Cc1c(-c2ccccc2)nc2n(-c3ccccc3)nc(C(=O)c3ccccc3)n2c1=O.
What is the InChIKey of 3-benzoyl-5-oxo-1,7-diphenyl-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile?
The InChIKey is UEJCDSJJFRAIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15N5O2/c26-16-20-21(17-10-4-1-5-11-17)27-25-29(24(20)32)23(22(31)18-12-6-2-7-13-18)28-30(25)19-14-8-3-9-15-19/h1-15H.
What are the key properties of 3-benzoyl-5-oxo-1,7-diphenyl-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile?
3-benzoyl-5-oxo-1,7-diphenyl-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile has a molecular weight of 417.43 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-5-oxo-1,7-diphenyl-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile is sourced from PubChem (CID 11661659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).