3-(1H-1,2,4-triazol-1-ylmethyl)benzonitrile

• ChemBase ID: 92581
• Molecular Formular: C10H8N4
• Molecular Mass: 184.19732
• Monoisotopic Mass: 184.07489628
• SMILES: n1cncn1Cc1cc(ccc1)C#N
• Canonical SMILES: N#Cc1cccc(c1)Cn1cncn1
• InChI: InChI=1S/C10H8N4/c11-5-9-2-1-3-10(4-9)6-14-8-12-7-13-14/h1-4,7-8H,6H2
• InChIKey: ZYQNZNVPCHZDLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,4-triazol-1-ylmethyl)benzonitrile
• IUPAC Traditional name: 3-(1,2,4-triazol-1-ylmethyl)benzonitrile
• Synonyms: 3-(1H-1,2,4-triazol-1-ylmethyl)benzonitrile; 3-(1H-1,2,4-Triazol-1-ylmethyl)benzonitrile 97%

Database IDs

• CAS Number: 876728-37-9
• MDL Number: MFCD08271931
• PubChem SID: 162079279
• PubChem CID: 22360594

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.294933
• LogD (pH = 7.4): 1.2951528
• Log P: 1.2951555
• Molar Refractivity: 64.4697 cm^3
• Polarizability: 19.436586 Å^3
• Polar Surface Area: 54.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C; 92-93°C
• Hydrophobicity(logP): 0.77

Product Information

• Purity: 95%; 97%