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

• ChemBase ID: 283214
• Molecular Formular: C10H8N4
• Molecular Mass: 184.19732
• Monoisotopic Mass: 184.07489628
• SMILES: n1(ncnc1)c1c(cc(C#N)cc1)C
• Canonical SMILES: N#Cc1ccc(c(c1)C)n1cncn1
• InChI: InChI=1S/C10H8N4/c1-8-4-9(5-11)2-3-10(8)14-7-12-6-13-14/h2-4,6-7H,1H3
• InChIKey: ZJTMFAYANAWUPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-(1H-1,2,4-triazol-1-yl)benzonitrile
• IUPAC Traditional name: 3-methyl-4-(1,2,4-triazol-1-yl)benzonitrile
• Synonyms: 3-methyl-4-(1H-1,2,4-triazol-1-yl)benzonitrile

Database IDs

• MDL Number: MFCD12805125
• PubChem SID: 180668745
• PubChem CID: 54595678

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7419649
• LogD (pH = 7.4): 1.742061
• Log P: 1.7420622
• Molar Refractivity: 54.3566 cm^3
• Polarizability: 20.114063 Å^3
• Polar Surface Area: 54.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 1.156

Product Information

• Purity: 95%