2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethan-1-ol

• ChemBase ID: 236003
• Molecular Formular: C4H8N4OS
• Molecular Mass: 160.19752
• Monoisotopic Mass: 160.0418819
• SMILES: n1c(n[nH]c1N)SCCO
• Canonical SMILES: OCCSc1n[nH]c(n1)N
• InChI: InChI=1S/C4H8N4OS/c5-3-6-4(8-7-3)10-2-1-9/h9H,1-2H2,(H3,5,6,7,8)
• InChIKey: USHHSFSVOOBVFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethan-1-ol
• IUPAC Traditional name: 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethanol
• Synonyms: 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethan-1-ol

Database IDs

• MDL Number: MFCD08273687
• PubChem SID: 164291913
• PubChem CID: 6917263

CALCULATED PROPERTIES

• Molar Refractivity: 42.2936 cm^3
• Polarizability: 14.863284 Å^3
• Polar Surface Area: 87.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 10.9027195
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.19814639
• LogD (pH = 7.4): -0.1967033
• Log P: -0.19655006

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): -0.384

Product Information

• Purity: 95%