4-benzyl-4H-1,2,4-triazol-3-amine

• ChemBase ID: 276524
• Molecular Formular: C9H10N4
• Molecular Mass: 174.2025
• Monoisotopic Mass: 174.09054634
• SMILES: n1(c(nnc1)N)Cc1ccccc1
• Canonical SMILES: Nc1nncn1Cc1ccccc1
• InChI: InChI=1S/C9H10N4/c10-9-12-11-7-13(9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,10,12)
• InChIKey: KTDBIUCKSBHOJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-4H-1,2,4-triazol-3-amine
• IUPAC Traditional name: 4-benzyl-1,2,4-triazol-3-amine
• Synonyms: 4-benzyl-4H-1,2,4-triazol-3-amine

Database IDs

• MDL Number: MFCD18917013
• PubChem SID: 164332434
• PubChem CID: 14944941

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.69466424
• LogD (pH = 7.4): 0.6977578
• Log P: 0.69779736
• Molar Refractivity: 52.912 cm^3
• Polarizability: 18.754183 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): 0.485

Product Information

• Purity: 95%