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

• ChemBase ID: 44254
• Molecular Formular: C8H8ClN5
• Molecular Mass: 209.63562
• Monoisotopic Mass: 209.04682296
• SMILES: n1c(n[nH]c1N)Nc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Nc1n[nH]c(n1)N
• InChI: InChI=1S/C8H8ClN5/c9-5-1-3-6(4-2-5)11-8-12-7(10)13-14-8/h1-4H,(H4,10,11,12,13,14)
• InChIKey: UPTMGVAONDEFRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-N-(4-chlorophenyl)-1H-1,2,4-triazole-3,5-diamine
• IUPAC Traditional name: 3-N-(4-chlorophenyl)-1H-1,2,4-triazole-3,5-diamine
• Synonyms: N~3~-(4-chlorophenyl)-1H-1,2,4-triazole-3,5-diamine; N3-(4-Chlorophenyl)-1H-1,2,4-triazole-3,5-diamine; 5-Amino-3-[(4-chlorophenyl)amino]-1H-1,2,4-triazole

Database IDs

• CAS Number: 16691-46-6
• MDL Number: MFCD00104001
• PubChem SID: 162049017
• PubChem CID: 720561

CALCULATED PROPERTIES

• Acid pKa: 11.356763
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.1633093
• LogD (pH = 7.4): 2.1688719
• Log P: 2.1689906
• Molar Refractivity: 56.3302 cm^3
• Polarizability: 20.023811 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%