2-(5-oxo-1-phenyl-4H-1,2,4-triazole-3-carbonyl)propanedinitrile

C12H7N5O2 — CID 135604854

IUPAC2-(5-oxo-1-phenyl-4H-1,2,4-triazole-3-carbonyl)propanedinitrile
SMILESN#CC(C#N)C(=O)c1nn(-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C12H7N5O2/c13-6-8(7-14)10(18)11-15-12(19)17(16-11)9-4-2-1-3-5-9/h1-5,8H,(H,15,16,19)
InChIKeyMFCYEFUTCURCLQ-UHFFFAOYSA-N
MW253.22 g/mol
LogP0.41
Rot. Bonds3

About 2-(5-oxo-1-phenyl-4H-1,2,4-triazole-3-carbonyl)propanedinitrile

2-(5-oxo-1-phenyl-4H-1,2,4-triazole-3-carbonyl)propanedinitrile (PubChem CID 135604854) has the molecular formula C12H7N5O2 and a molecular weight of 253.22 g/mol. Its IUPAC name is 2-(5-oxo-1-phenyl-4H-1,2,4-triazole-3-carbonyl)propanedinitrile.

Molecular Properties

Compound Name2-(5-oxo-1-phenyl-4H-1,2,4-triazole-3-carbonyl)propanedinitrile
PubChem CID135604854
Molecular FormulaC12H7N5O2
Molecular Weight253.22 g/mol
Exact Mass253.06
IUPAC Name2-(5-oxo-1-phenyl-4H-1,2,4-triazole-3-carbonyl)propanedinitrile
SMILESN#CC(C#N)C(=O)c1nn(-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C12H7N5O2/c13-6-8(7-14)10(18)11-15-12(19)17(16-11)9-4-2-1-3-5-9/h1-5,8H,(H,15,16,19)
InChIKeyMFCYEFUTCURCLQ-UHFFFAOYSA-N
XLogP0.41
TPSA115.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(5-oxo-1-phenyl-4H-1,2,4-triazole-3-carbonyl)propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-oxo-N,1-diphenyl-4H-1,2,4-triazole-3-carboxamide
CID 135692647
5-bromo-2-phenyl-4H-1,2,4-triazol-3-one
CID 165346620
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-oxo-1-phenyl-4H-1,2,4-triazole-3-carboxamide
CID 136734247
5-methylsulfanyl-2-phenyl-4H-1,2,4-triazol-3-one
CID 137222124
5-phenyl-2-(4-phenylphenyl)-4H-1,2,4-triazol-3-one
CID 135949977
5-pentan-3-yl-2-phenyl-4H-1,2,4-triazol-3-one
CID 135692564
5-(1,2-dibromopropyl)-2-phenyl-4H-1,2,4-triazol-3-one
CID 135441006
2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 2774699
6-oxo-1-phenylpyridazine-3-carboxylic acid
CID 16771713
(2S)-3-(4-methylphenyl)-3-oxo-2-(1-phenyltetrazol-5-yl)propanenitrile
CID 27046704
5-methyl-2-phenyl-4H-1,2,4-triazol-3-one;phenylhydrazine
CID 159713443
5-naphthalen-1-yl-2-phenyl-4H-1,2,4-triazol-3-one
CID 165352090

Frequently Asked Questions

What is the IUPAC name of 2-(5-oxo-1-phenyl-4H-1,2,4-triazole-3-carbonyl)propanedinitrile?
The IUPAC name of 2-(5-oxo-1-phenyl-4H-1,2,4-triazole-3-carbonyl)propanedinitrile (CID 135604854) is 2-(5-oxo-1-phenyl-4H-1,2,4-triazole-3-carbonyl)propanedinitrile.
What is the SMILES notation for 2-(5-oxo-1-phenyl-4H-1,2,4-triazole-3-carbonyl)propanedinitrile?
The canonical SMILES for 2-(5-oxo-1-phenyl-4H-1,2,4-triazole-3-carbonyl)propanedinitrile is N#CC(C#N)C(=O)c1nn(-c2ccccc2)c(=O)[nH]1.
What is the InChIKey of 2-(5-oxo-1-phenyl-4H-1,2,4-triazole-3-carbonyl)propanedinitrile?
The InChIKey is MFCYEFUTCURCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N5O2/c13-6-8(7-14)10(18)11-15-12(19)17(16-11)9-4-2-1-3-5-9/h1-5,8H,(H,15,16,19).
What are the key properties of 2-(5-oxo-1-phenyl-4H-1,2,4-triazole-3-carbonyl)propanedinitrile?
2-(5-oxo-1-phenyl-4H-1,2,4-triazole-3-carbonyl)propanedinitrile has a molecular weight of 253.22 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-oxo-1-phenyl-4H-1,2,4-triazole-3-carbonyl)propanedinitrile is sourced from PubChem (CID 135604854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).