4-amino-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 28557
• Molecular Formular: C2H4N4S
• Molecular Mass: 116.14496
• Monoisotopic Mass: 116.01566715
• SMILES: n1(c(nnc1)S)N
• Canonical SMILES: Nn1cnnc1S
• InChI: InChI=1S/C2H4N4S/c3-6-1-4-5-2(6)7/h1H,3H2,(H,5,7)
• InChIKey: DLLBXBCKFUPBJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-amino-1,2,4-triazole-3-thiol
• Synonyms: 4-Amino-3-mercapto-4H-1,2,4-triazole; 4-Amino-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 4343-75-3
• MDL Number: MFCD00128280
• PubChem SID: 160991864
• PubChem CID: 2735343

CALCULATED PROPERTIES

• Acid pKa: 7.1478705
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3031788
• LogD (pH = 7.4): -1.7108041
• Log P: -1.2938176
• Molar Refractivity: 32.6069 cm^3
• Polarizability: 10.536317 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156-158°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false