(4-propyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)methanol

• ChemBase ID: 285684
• Molecular Formular: C6H11N3OS
• Molecular Mass: 173.23604
• Monoisotopic Mass: 173.06228299
• SMILES: n1(c(nnc1CO)S)CCC
• Canonical SMILES: CCCn1c(S)nnc1CO
• InChI: InChI=1S/C6H11N3OS/c1-2-3-9-5(4-10)7-8-6(9)11/h10H,2-4H2,1H3,(H,8,11)
• InChIKey: GSWSJVDKVAJLIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-propyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)methanol
• IUPAC Traditional name: (4-propyl-5-sulfanyl-1,2,4-triazol-3-yl)methanol
• Synonyms: (4-propyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)methanol

Database IDs

• MDL Number: MFCD22392273
• PubChem SID: 180671215
• PubChem CID: 22938827

CALCULATED PROPERTIES

• Acid pKa: 7.677771
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.07781611
• LogD (pH = 7.4): -0.09487735
• Log P: 0.08060442
• Molar Refractivity: 47.0243 cm^3
• Polarizability: 17.272726 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): -0.086

Product Information

• Purity: 95%