1-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethan-1-ol

• ChemBase ID: 240640
• Molecular Formular: C10H11N3OS
• Molecular Mass: 221.27884
• Monoisotopic Mass: 221.06228299
• SMILES: n1c([nH]nc1)SCC(c1ccccc1)O
• Canonical SMILES: OC(c1ccccc1)CSc1ncn[nH]1
• InChI: InChI=1S/C10H11N3OS/c14-9(8-4-2-1-3-5-8)6-15-10-11-7-12-13-10/h1-5,7,9,14H,6H2,(H,11,12,13)
• InChIKey: CWQCLTZJZGUYJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethan-1-ol
• IUPAC Traditional name: 1-phenyl-2-(2H-1,2,4-triazol-3-ylsulfanyl)ethanol
• Synonyms: 1-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethan-1-ol

Database IDs

• MDL Number: MFCD12797643
• PubChem SID: 164296550
• PubChem CID: 45034454

CALCULATED PROPERTIES

• Acid pKa: 7.3977375
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7324901
• LogD (pH = 7.4): 1.4462115
• Log P: 1.73783
• Molar Refractivity: 61.93 cm^3
• Polarizability: 23.219582 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.466

Product Information

• Purity: 95%