3-N-(4-chlorophenyl)-3H-1,2,4-triazole-3,5-diamine

• ChemBase ID: 77258
• Molecular Formular: C8H8ClN5
• Molecular Mass: 209.63562
• Monoisotopic Mass: 209.04682296
• SMILES: N1=C(N=NC1Nc1ccc(cc1)Cl)N
• Canonical SMILES: Clc1ccc(cc1)NC1N=NC(=N1)N
• InChI: InChI=1S/C8H8ClN5/c9-5-1-3-6(4-2-5)11-8-12-7(10)13-14-8/h1-4,8,11H,(H2,10,12)
• InChIKey: WUEWFHXUMTZCFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-N-(4-chlorophenyl)-3H-1,2,4-triazole-3,5-diamine
• IUPAC Traditional name: 3-N-(4-chlorophenyl)-3H-1,2,4-triazole-3,5-diamine
• Synonyms: N3-(4-Chlorophenyl)-3H-1,2,4-triazole-3,5-diamine

Database IDs

• MDL Number: MFCD00834929
• PubChem SID: 162042131
• PubChem CID: 22299100

CALCULATED PROPERTIES

• Acid pKa: 7.1267333
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9437755
• LogD (pH = 7.4): 1.4957347
• Log P: 1.9543929
• Molar Refractivity: 54.5727 cm^3
• Polarizability: 19.898167 Å^3
• Polar Surface Area: 75.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true