3-(5-formyl-4H-1,2,4-triazol-3-yl)benzonitrile

• ChemBase ID: 803222
• Molecular Formular: C10H6N4O
• Molecular Mass: 198.18084
• Monoisotopic Mass: 198.05416083
• SMILES: c1(cc(ccc1)c1nnc([nH]1)C=O)C#N
• Canonical SMILES: O=Cc1nnc([nH]1)c1cccc(c1)C#N
• InChI: InChI=1S/C10H6N4O/c11-5-7-2-1-3-8(4-7)10-12-9(6-15)13-14-10/h1-4,6H,(H,12,13,14)
• InChIKey: FLLCSBPEQKWJQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-formyl-4H-1,2,4-triazol-3-yl)benzonitrile
• IUPAC Traditional name: 3-(5-formyl-4H-1,2,4-triazol-3-yl)benzonitrile
• Synonyms: 3-(5-FORMYL-4H-1,2,4-TRIAZOL-3-YL)BENZONITRILE

CALCULATED PROPERTIES

• Acid pKa: 7.094254
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1443105
• LogD (pH = 7.4): 0.76975197
• Log P: 1.1539305
• Molar Refractivity: 66.1002 cm^3
• Polarizability: 20.276972 Å^3
• Polar Surface Area: 82.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%