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

• ChemBase ID: 14109
• Molecular Formular: C8H6Cl2N4
• Molecular Mass: 229.06604
• Monoisotopic Mass: 227.99695157
• SMILES: c1(c2[nH]c(nn2)N)c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)c1nnc([nH]1)N
• InChI: InChI=1S/C8H6Cl2N4/c9-4-1-2-5(6(10)3-4)7-12-8(11)14-13-7/h1-3H,(H3,11,12,13,14)
• InChIKey: QJMITVPZPBGSTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,4-dichlorophenyl)-4H-1,2,4-triazol-3-amine
• IUPAC Traditional name: 5-(2,4-dichlorophenyl)-4H-1,2,4-triazol-3-amine
• Synonyms: 5-(2,4-dichlorophenyl)-4H-1,2,4-triazol-3-amine; 5-(2,4-Dichloro-phenyl)-4H-[1,2,4]triazol-3-ylamine

Database IDs

• MDL Number: MFCD00501904
• PubChem SID: 160977416
• PubChem CID: 546718

CALCULATED PROPERTIES

• Acid pKa: 10.197327
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9810427
• LogD (pH = 7.4): 1.9818794
• Log P: 1.9825078
• Molar Refractivity: 68.1139 cm^3
• Polarizability: 21.480257 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 230°C
• Hydrophobicity(logP): 2.515

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%