1-[(4-chlorophenyl)methyl]-1H-1,2,4-triazol-3-amine

• ChemBase ID: 286450
• Molecular Formular: C9H9ClN4
• Molecular Mass: 208.64756
• Monoisotopic Mass: 208.05157399
• SMILES: n1c(nn(c1)Cc1ccc(Cl)cc1)N
• Canonical SMILES: Clc1ccc(cc1)Cn1cnc(n1)N
• InChI: InChI=1S/C9H9ClN4/c10-8-3-1-7(2-4-8)5-14-6-12-9(11)13-14/h1-4,6H,5H2,(H2,11,13)
• InChIKey: WXDJXOOKDYDYGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)methyl]-1H-1,2,4-triazol-3-amine
• IUPAC Traditional name: 1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-amine
• Synonyms: 1-[(4-chlorophenyl)methyl]-1H-1,2,4-triazol-3-amine

Database IDs

• MDL Number: MFCD03422579
• PubChem SID: 180671981
• PubChem CID: 7019330

CALCULATED PROPERTIES

• Acid pKa: 15.365425
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8927449
• LogD (pH = 7.4): 1.8929614
• Log P: 1.8929641
• Molar Refractivity: 68.1993 cm^3
• Polarizability: 20.630733 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 1.635

Product Information

• Purity: 95%