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

• ChemBase ID: 235851
• Molecular Formular: C3H6N4S2
• Molecular Mass: 162.23654
• Monoisotopic Mass: 162.00338821
• SMILES: n1(c(nnc1SC)S)N
• Canonical SMILES: CSc1nnc(n1N)S
• InChI: InChI=1S/C3H6N4S2/c1-9-3-6-5-2(8)7(3)4/h4H2,1H3,(H,5,8)
• InChIKey: PXELSCOPADHBHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 21532-03-6
• MDL Number: MFCD06342763
• PubChem SID: 164291761
• PubChem CID: 2080994

CALCULATED PROPERTIES

• Acid pKa: 7.255815
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.011350421
• LogD (pH = 7.4): -0.33831784
• Log P: 0.01864945
• Molar Refractivity: 44.8391 cm^3
• Polarizability: 15.431246 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.537

Product Information

• Purity: 95%