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

• ChemBase ID: 261307
• Molecular Formular: C9H10N4
• Molecular Mass: 174.2025
• Monoisotopic Mass: 174.09054634
• SMILES: n1c(nn(c1)Cc1ccccc1)N
• Canonical SMILES: Nc1ncn(n1)Cc1ccccc1
• InChI: InChI=1S/C9H10N4/c10-9-11-7-13(12-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,10,12)
• InChIKey: IOILQNNNLJZCNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00159706
• PubChem SID: 164317217
• PubChem CID: 2840954

CALCULATED PROPERTIES

• Molar Refractivity: 63.3945 cm^3
• Polarizability: 18.738714 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 15.365425
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2887002
• LogD (pH = 7.4): 1.2889167
• Log P: 1.2889194

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 0.922

Product Information

• Purity: 95%