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

• ChemBase ID: 121492
• Molecular Formular: C8H7ClN4
• Molecular Mass: 194.62098
• Monoisotopic Mass: 194.03592392
• SMILES: n1c(n[nH]c1N)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]c(n1)N
• InChI: InChI=1S/C8H7ClN4/c9-6-3-1-5(2-4-6)7-11-8(10)13-12-7/h1-4H,(H3,10,11,12,13)
• InChIKey: ZZDNYRLLRFJEDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00465602
• PubChem SID: 162215845
• PubChem CID: 691412

CALCULATED PROPERTIES

• Acid pKa: 11.496046
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4546938
• LogD (pH = 7.4): 2.4640474
• Log P: 2.4642022
• Molar Refractivity: 63.3091 cm^3
• Polarizability: 19.53868 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): 2.334

Product Information

• Purity: 95%