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

• ChemBase ID: 237451
• Molecular Formular: C5H10N4S2
• Molecular Mass: 190.2897
• Monoisotopic Mass: 190.03468834
• SMILES: c1(n(c(nn1)S)N)SC(C)C
• Canonical SMILES: CC(Sc1nnc(n1N)S)C
• InChI: InChI=1S/C5H10N4S2/c1-3(2)11-5-8-7-4(10)9(5)6/h3H,6H2,1-2H3,(H,7,10)
• InChIKey: DIGXPCHDYWEOQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-(propan-2-ylsulfanyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-amino-5-(isopropylsulfanyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-amino-5-(isopropylthio)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD06655080
• PubChem SID: 164293361
• PubChem CID: 5019941

CALCULATED PROPERTIES

• Acid pKa: 7.5134187
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5804137
• LogD (pH = 7.4): 0.348821
• Log P: 0.58447653
• Molar Refractivity: 54.1049 cm^3
• Polarizability: 19.090174 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.375

Product Information

• Purity: 95%