2,5-difluoro-4-(3-methyl-5-oxo-4-prop-2-ynyl-1,2,4-triazol-1-yl)benzonitrile

C13H8F2N4O — CID 14699625

IUPAC2,5-difluoro-4-(3-methyl-5-oxo-4-prop-2-ynyl-1,2,4-triazol-1-yl)benzonitrile
SMILESC#CCn1c(C)nn(-c2cc(F)c(C#N)cc2F)c1=O
InChIInChI=1S/C13H8F2N4O/c1-3-4-18-8(2)17-19(13(18)20)12-6-10(14)9(7-16)5-11(12)15/h1,5-6H,4H2,2H3
InChIKeyCKOUHCLPAICSKH-UHFFFAOYSA-N
MW274.23 g/mol
LogP1.13
Rot. Bonds2

About 2,5-difluoro-4-(3-methyl-5-oxo-4-prop-2-ynyl-1,2,4-triazol-1-yl)benzonitrile

2,5-difluoro-4-(3-methyl-5-oxo-4-prop-2-ynyl-1,2,4-triazol-1-yl)benzonitrile (PubChem CID 14699625) has the molecular formula C13H8F2N4O and a molecular weight of 274.23 g/mol. Its IUPAC name is 2,5-difluoro-4-(3-methyl-5-oxo-4-prop-2-ynyl-1,2,4-triazol-1-yl)benzonitrile.

Molecular Properties

Compound Name2,5-difluoro-4-(3-methyl-5-oxo-4-prop-2-ynyl-1,2,4-triazol-1-yl)benzonitrile
PubChem CID14699625
Molecular FormulaC13H8F2N4O
Molecular Weight274.23 g/mol
Exact Mass274.07
IUPAC Name2,5-difluoro-4-(3-methyl-5-oxo-4-prop-2-ynyl-1,2,4-triazol-1-yl)benzonitrile
SMILESC#CCn1c(C)nn(-c2cc(F)c(C#N)cc2F)c1=O
InChIInChI=1S/C13H8F2N4O/c1-3-4-18-8(2)17-19(13(18)20)12-6-10(14)9(7-16)5-11(12)15/h1,5-6H,4H2,2H3
InChIKeyCKOUHCLPAICSKH-UHFFFAOYSA-N
XLogP1.13
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2,5-difluoro-4-(3-methyl-5-oxo-4-prop-2-ynyl-1,2,4-triazol-1-yl)benzonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-(3-methyl-5-oxo-4-prop-2-ynyl-1,2,4-triazol-1-yl)benzonitrile?
The IUPAC name of 2,5-difluoro-4-(3-methyl-5-oxo-4-prop-2-ynyl-1,2,4-triazol-1-yl)benzonitrile (CID 14699625) is 2,5-difluoro-4-(3-methyl-5-oxo-4-prop-2-ynyl-1,2,4-triazol-1-yl)benzonitrile.
What is the SMILES notation for 2,5-difluoro-4-(3-methyl-5-oxo-4-prop-2-ynyl-1,2,4-triazol-1-yl)benzonitrile?
The canonical SMILES for 2,5-difluoro-4-(3-methyl-5-oxo-4-prop-2-ynyl-1,2,4-triazol-1-yl)benzonitrile is C#CCn1c(C)nn(-c2cc(F)c(C#N)cc2F)c1=O.
What is the InChIKey of 2,5-difluoro-4-(3-methyl-5-oxo-4-prop-2-ynyl-1,2,4-triazol-1-yl)benzonitrile?
The InChIKey is CKOUHCLPAICSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F2N4O/c1-3-4-18-8(2)17-19(13(18)20)12-6-10(14)9(7-16)5-11(12)15/h1,5-6H,4H2,2H3.
What are the key properties of 2,5-difluoro-4-(3-methyl-5-oxo-4-prop-2-ynyl-1,2,4-triazol-1-yl)benzonitrile?
2,5-difluoro-4-(3-methyl-5-oxo-4-prop-2-ynyl-1,2,4-triazol-1-yl)benzonitrile has a molecular weight of 274.23 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-4-(3-methyl-5-oxo-4-prop-2-ynyl-1,2,4-triazol-1-yl)benzonitrile is sourced from PubChem (CID 14699625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).