3-amino-1-methyl-1H-1,2,4-triazole-5-thiol

• ChemBase ID: 76883
• Molecular Formular: C3H6N4S
• Molecular Mass: 130.17154
• Monoisotopic Mass: 130.03131721
• SMILES: n1c(n(C)nc1N)S
• Canonical SMILES: Nc1nn(c(n1)S)C
• InChI: InChI=1S/C3H6N4S/c1-7-3(8)5-2(4)6-7/h1H3,(H3,4,5,6,8)
• InChIKey: VHROJGUDAHQRLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-methyl-1H-1,2,4-triazole-5-thiol
• IUPAC Traditional name: 5-amino-2-methyl-1,2,4-triazole-3-thiol
• Synonyms: 3-Amino-1-methyl-1H-1,2,4-triazole-5-thiol

Database IDs

• PubChem SID: 162103877
• PubChem CID: 26370426

CALCULATED PROPERTIES

• Acid pKa: 7.328887
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3357193
• LogD (pH = 7.4): 0.022622932
• Log P: 0.34190348
• Molar Refractivity: 46.265 cm^3
• Polarizability: 12.271681 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant