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

• ChemBase ID: 71467
• Molecular Formular: C6H6N4S2
• Molecular Mass: 198.26864
• Monoisotopic Mass: 198.00338821
• SMILES: n1nc(n(c1c1cscc1)N)S
• Canonical SMILES: Nn1c(S)nnc1c1cscc1
• InChI: InChI=1S/C6H6N4S2/c7-10-5(8-9-6(10)11)4-1-2-12-3-4/h1-3H,7H2,(H,9,11)
• InChIKey: XITYWJCEOCCZAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162103610
• PubChem CID: 33789428

CALCULATED PROPERTIES

• Acid pKa: 7.5817294
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5079022
• LogD (pH = 7.4): 0.3023724
• Log P: 0.5113945
• Molar Refractivity: 64.8143 cm^3
• Polarizability: 19.427164 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT