4-amino-5-(2,4-dichlorophenyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 58928
• Molecular Formular: C8H6Cl2N4S
• Molecular Mass: 261.13104
• Monoisotopic Mass: 259.96902257
• SMILES: n1nc(n(c1c1c(cc(cc1)Cl)Cl)N)S
• Canonical SMILES: Clc1ccc(c(c1)Cl)c1nnc(n1N)S
• InChI: InChI=1S/C8H6Cl2N4S/c9-4-1-2-5(6(10)3-4)7-12-13-8(15)14(7)11/h1-3H,11H2,(H,13,15)
• InChIKey: MRAFZTIQQGCSTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-(2,4-dichlorophenyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Amino-5-(2,4-dichlorophenyl)-4H-1,2,4-triazole-3-thiol; 4-Amino-5-(2,4-dichloro-phenyl)-4H-[1,2,4]triazole-3-thiol; 4-Amino-3-(2,4-dichlorophenyl)-5-mercapto-4H-1,2,4-triazole

Database IDs

• CAS Number: 93677-89-5
• MDL Number: MFCD00269269
• PubChem SID: 162063691
• PubChem CID: 767247

CALCULATED PROPERTIES

• Acid pKa: 6.896414
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9225612
• LogD (pH = 7.4): 1.3660046
• Log P: 1.9390419
• Molar Refractivity: 77.3181 cm^3
• Polarizability: 24.55377 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 2.985

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%