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

• ChemBase ID: 122307
• Molecular Formular: C3H3ClF2N4S
• Molecular Mass: 200.5975264
• Monoisotopic Mass: 199.97350124
• SMILES: c1(n(c(nn1)S)N)C(Cl)(F)F
• Canonical SMILES: FC(c1nnc(n1N)S)(Cl)F
• InChI: InChI=1S/C3H3ClF2N4S/c4-3(5,6)1-8-9-2(11)10(1)7/h7H2,(H,9,11)
• InChIKey: ROHVAOYJHGAGSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216660
• PubChem CID: 7174121

CALCULATED PROPERTIES

• Acid pKa: 6.250706
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.10014379
• LogD (pH = 7.4): -0.8265175
• Log P: 0.16826227
• Molar Refractivity: 42.8926 cm^3
• Polarizability: 14.125487 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true