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

• ChemBase ID: 260735
• Molecular Formular: C8H7ClN4
• Molecular Mass: 194.62098
• Monoisotopic Mass: 194.03592392
• SMILES: [nH]1c(nnc1N)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1nnc([nH]1)N
• InChI: InChI=1S/C8H7ClN4/c9-6-3-1-2-5(4-6)7-11-8(10)13-12-7/h1-4H,(H3,10,11,12,13)
• InChIKey: HDGWVCJSAKDJRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00465606
• PubChem SID: 164316645
• PubChem CID: 3800846

CALCULATED PROPERTIES

• Acid pKa: 10.434484
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.376516
• LogD (pH = 7.4): 1.3780845
• Log P: 1.3784631
• Molar Refractivity: 63.3091 cm^3
• Polarizability: 19.541973 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 2.031

Product Information

• Purity: 95%