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

• ChemBase ID: 240682
• Molecular Formular: C9H10N4S2
• Molecular Mass: 238.3325
• Monoisotopic Mass: 238.03468834
• SMILES: n1(c(nnc1S)SCc1ccccc1)N
• Canonical SMILES: Nn1c(SCc2ccccc2)nnc1S
• InChI: InChI=1S/C9H10N4S2/c10-13-8(14)11-12-9(13)15-6-7-4-2-1-3-5-7/h1-5H,6,10H2,(H,11,14)
• InChIKey: VPHOMTOFHSOLHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 90535-72-1
• MDL Number: MFCD06362482
• PubChem SID: 164296592
• PubChem CID: 2546269

CALCULATED PROPERTIES

• Acid pKa: 7.5831037
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6358773
• LogD (pH = 7.4): 1.4308347
• Log P: 1.6393446
• Molar Refractivity: 69.5009 cm^3
• Polarizability: 24.973299 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 2.105

Product Information

• Purity: 95%