2-(5-phenyl-4H-1,2,4-triazol-3-yl)acetonitrile

• ChemBase ID: 33538
• Molecular Formular: C10H8N4
• Molecular Mass: 184.19732
• Monoisotopic Mass: 184.07489628
• SMILES: n1c([nH]c(n1)CC#N)c1ccccc1
• Canonical SMILES: N#CCc1nnc([nH]1)c1ccccc1
• InChI: InChI=1S/C10H8N4/c11-7-6-9-12-10(14-13-9)8-4-2-1-3-5-8/h1-5H,6H2,(H,12,13,14)
• InChIKey: DDXUUSTVPHVENY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-phenyl-4H-1,2,4-triazol-3-yl)acetonitrile; 2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetonitrile
• IUPAC Traditional name: 2-(5-phenyl-4H-1,2,4-triazol-3-yl)acetonitrile; 2-(5-phenyl-2H-1,2,4-triazol-3-yl)acetonitrile
• Synonyms: (5-Phenyl-4H-1,2,4-triazol-3-yl)acetonitrile; 2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetonitrile

Database IDs

• CAS Number: 86999-29-3
• MDL Number: MFCD17779549; MFCD06654838
• PubChem SID: 160996845
• PubChem CID: 386778

CALCULATED PROPERTIES

• Acid pKa: 10.197287
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9914588
• LogD (pH = 7.4): 0.93894726
• Log P: 0.99233645
• Molar Refractivity: 64.0947 cm^3
• Polarizability: 20.052946 Å^3
• Polar Surface Area: 65.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 1.239

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%