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

• ChemBase ID: 240852
• Molecular Formular: C6H11N3OS
• Molecular Mass: 173.23604
• Monoisotopic Mass: 173.06228299
• SMILES: n1(c(nnc1O)S)CCCC
• Canonical SMILES: CCCCn1c(O)nnc1S
• InChI: InChI=1S/C6H11N3OS/c1-2-3-4-9-5(10)7-8-6(9)11/h2-4H2,1H3,(H,7,10)(H,8,11)
• InChIKey: KGAKWIYWXDCKRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-5-sulfanyl-4H-1,2,4-triazol-3-ol
• IUPAC Traditional name: 4-butyl-5-sulfanyl-1,2,4-triazol-3-ol
• Synonyms: 4-butyl-5-mercapto-4H-1,2,4-triazol-3-ol

Database IDs

• CAS Number: 27106-11-2
• MDL Number: MFCD06363457
• PubChem SID: 164296762
• PubChem CID: 2554464

CALCULATED PROPERTIES

• Acid pKa: 7.614761
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5968277
• LogD (pH = 7.4): 1.3970156
• Log P: 1.600041
• Molar Refractivity: 46.9366 cm^3
• Polarizability: 17.267355 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.088

Product Information

• Purity: 95%