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

• ChemBase ID: 33661
• Molecular Formular: C3H6N4S
• Molecular Mass: 130.17154
• Monoisotopic Mass: 130.03131721
• SMILES: n1(c(nnc1C)S)N
• Canonical SMILES: Cc1nnc(n1N)S
• InChI: InChI=1S/C3H6N4S/c1-2-5-6-3(8)7(2)4/h4H2,1H3,(H,6,8)
• InChIKey: KBKNKJFPVHUXCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 20939-15-5
• MDL Number: MFCD00100277
• PubChem SID: 160996968
• PubChem CID: 1268034

CALCULATED PROPERTIES

• Acid pKa: 7.446784
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1756033
• LogD (pH = 7.4): -1.4346483
• Log P: -1.170753
• Molar Refractivity: 37.0476 cm^3
• Polarizability: 12.282616 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.456

Safety Information

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

Product Information

• Purity: 95+%