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

• ChemBase ID: 87821
• Molecular Formular: C8H6Cl2N4S
• Molecular Mass: 261.13104
• Monoisotopic Mass: 259.96902257
• SMILES: n1c(c2cc(c(cc2)Cl)Cl)n(c(n1)S)N
• Canonical SMILES: Clc1ccc(cc1Cl)c1nnc(n1N)S
• InChI: InChI=1S/C8H6Cl2N4S/c9-5-2-1-4(3-6(5)10)7-12-13-8(15)14(7)11/h1-3H,11H2,(H,13,15)
• InChIKey: SNNYHFXICBEZEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00269265
• PubChem SID: 162074861
• PubChem CID: 2735319

CALCULATED PROPERTIES

• Acid pKa: 6.8782325
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.921868
• LogD (pH = 7.4): 1.3540729
• Log P: 1.9390419
• Molar Refractivity: 77.3181 cm^3
• Polarizability: 24.564602 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true