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

• ChemBase ID: 57253
• Molecular Formular: C8H6ClFN4S
• Molecular Mass: 244.6764432
• Monoisotopic Mass: 243.99857311
• SMILES: n1nc(n(c1c1c(ccc(c1)Cl)F)N)S
• Canonical SMILES: Clc1ccc(c(c1)c1nnc(n1N)S)F
• InChI: InChI=1S/C8H6ClFN4S/c9-4-1-2-6(10)5(3-4)7-12-13-8(15)14(7)11/h1-3H,11H2,(H,13,15)
• InChIKey: JGSLQOAVUAVOTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10695097
• PubChem SID: 162062016
• PubChem CID: 43149294

CALCULATED PROPERTIES

• Acid pKa: 6.8972564
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4612536
• LogD (pH = 7.4): 0.9052134
• Log P: 1.4776992
• Molar Refractivity: 72.7297 cm^3
• Polarizability: 22.360138 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