1-benzyl-1H-1,2,4-triazole

• ChemBase ID: 237815
• Molecular Formular: C9H9N3
• Molecular Mass: 159.18786
• Monoisotopic Mass: 159.0796473
• SMILES: n1cnn(c1)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)Cn1cncn1
• InChI: InChI=1S/C9H9N3/c1-2-4-9(5-3-1)6-12-8-10-7-11-12/h1-5,7-8H,6H2
• InChIKey: BNWQEHYYXTVKOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1H-1,2,4-triazole
• IUPAC Traditional name: 1-benzyl-1,2,4-triazole
• Synonyms: 1-benzyl-1H-1,2,4-triazole

Database IDs

• MDL Number: MFCD00227141
• PubChem SID: 164293725
• PubChem CID: 22458

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4388368
• LogD (pH = 7.4): 1.4390565
• Log P: 1.4390594
• Molar Refractivity: 58.7481 cm^3
• Polarizability: 17.605698 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52 - 54°C
• Hydrophobicity(logP): 1.215

Product Information

• Purity: 95%