4-propyl-5-sulfanyl-4H-1,2,4-triazol-3-ol

• ChemBase ID: 231618
• Molecular Formular: C5H9N3OS
• Molecular Mass: 159.20946
• Monoisotopic Mass: 159.04663292
• SMILES: n1(c(nnc1O)S)CCC
• Canonical SMILES: CCCn1c(O)nnc1S
• InChI: InChI=1S/C5H9N3OS/c1-2-3-8-4(9)6-7-5(8)10/h2-3H2,1H3,(H,6,9)(H,7,10)
• InChIKey: GHCGODLOVBNJQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-propyl-5-sulfanyl-4H-1,2,4-triazol-3-ol
• IUPAC Traditional name: 4-propyl-5-sulfanyl-1,2,4-triazol-3-ol
• Synonyms: 5-Mercapto-4-propyl-4H-[1,2,4]triazol-3-ol

Database IDs

• MDL Number: MFCD03984472
• PubChem SID: 164287528
• PubChem CID: 2369676

CALCULATED PROPERTIES

• Acid pKa: 7.51061
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1513968
• LogD (pH = 7.4): 0.9118817
• Log P: 1.1554724
• Molar Refractivity: 42.3356 cm^3
• Polarizability: 15.439891 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.559

Product Information

• Purity: 95%