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

• ChemBase ID: 58957
• Molecular Formular: C8H6Cl2N4S
• Molecular Mass: 261.13104
• Monoisotopic Mass: 259.96902257
• SMILES: n1nc(n(c1c1cc(cc(c1)Cl)Cl)N)S
• Canonical SMILES: Clc1cc(Cl)cc(c1)c1nnc(n1N)S
• InChI: InChI=1S/C8H6Cl2N4S/c9-5-1-4(2-6(10)3-5)7-12-13-8(15)14(7)11/h1-3H,11H2,(H,13,15)
• InChIKey: HXHXUIPLUMATJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-(3,5-dichlorophenyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-amino-5-(3,5-dichlorophenyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Amino-5-(3,5-dichlorophenyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD00817006
• PubChem SID: 162063720
• PubChem CID: 2794850

CALCULATED PROPERTIES

• Acid pKa: 6.8884044
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9222574
• LogD (pH = 7.4): 1.3607562
• Log P: 1.9390419
• Molar Refractivity: 77.3181 cm^3
• Polarizability: 24.537788 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false