5-(2-chlorophenyl)-4H-1,2,4-triazol-3-amine

• ChemBase ID: 257839
• Molecular Formular: C8H7ClN4
• Molecular Mass: 194.62098
• Monoisotopic Mass: 194.03592392
• SMILES: c1([nH]c(nn1)N)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1c1nnc([nH]1)N
• InChI: InChI=1S/C8H7ClN4/c9-6-4-2-1-3-5(6)7-11-8(10)13-12-7/h1-4H,(H3,10,11,12,13)
• InChIKey: LVSNWMVOAUEVKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chlorophenyl)-4H-1,2,4-triazol-3-amine
• IUPAC Traditional name: 5-(2-chlorophenyl)-4H-1,2,4-triazol-3-amine
• Synonyms: 5-(2-chlorophenyl)-4H-1,2,4-triazol-3-amine

Database IDs

• CAS Number: 54463-89-7
• MDL Number: MFCD07477502; MFCD00475875
• PubChem SID: 164313749
• PubChem CID: 5064432

CALCULATED PROPERTIES

• Acid pKa: 10.197566
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3769971
• LogD (pH = 7.4): 1.377835
• Log P: 1.3784631
• Molar Refractivity: 63.3091 cm^3
• Polarizability: 19.557312 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 1.781

Product Information

• Purity: 95%