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

• ChemBase ID: 74112
• Molecular Formular: C7H13N3OS
• Molecular Mass: 187.26262
• Monoisotopic Mass: 187.07793305
• SMILES: n1c(n(CCCCC)c(n1)O)S
• Canonical SMILES: CCCCCn1c(O)nnc1S
• InChI: InChI=1S/C7H13N3OS/c1-2-3-4-5-10-6(11)8-9-7(10)12/h2-5H2,1H3,(H,8,11)(H,9,12)
• InChIKey: ZQEYBERLQAZZPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-pentyl-5-sulfanyl-4H-1,2,4-triazol-3-ol
• IUPAC Traditional name: 4-pentyl-5-sulfanyl-1,2,4-triazol-3-ol
• Synonyms: 4-Pentyl-5-sulphanyl-4H-1,2,4-triazol-3-ol; 4-Pentyl-5-mercapto-4H-1,2,4-triazol-3-ol; 5-Hydroxy-4-pentyl-1,2,4-triazole-3-thiol; 5-mercapto-4-pentyl-4H-1,2,4-triazol-3-ol

Database IDs

• CAS Number: 117987-05-0
• MDL Number: MFCD00207999
• PubChem SID: 162039031
• PubChem CID: 2743868

CALCULATED PROPERTIES

• Acid pKa: 7.6980925
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.041953
• LogD (pH = 7.4): 1.8702124
• Log P: 2.0446098
• Molar Refractivity: 51.5376 cm^3
• Polarizability: 19.097952 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146-149°C

Safety Information

• Storage Warning: Flammable/Harmful

Product Information

• Purity: 97%