3-(pentylsulfanyl)-4H-1,2,4-triazole

• ChemBase ID: 74232
• Molecular Formular: C7H13N3S
• Molecular Mass: 171.26322
• Monoisotopic Mass: 171.08301843
• SMILES: [nH]1c(nnc1)SCCCCC
• Canonical SMILES: CCCCCSc1nnc[nH]1
• InChI: InChI=1S/C7H13N3S/c1-2-3-4-5-11-7-8-6-9-10-7/h6H,2-5H2,1H3,(H,8,9,10)
• InChIKey: YDSWCAZMHZEBFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pentylsulfanyl)-4H-1,2,4-triazole
• IUPAC Traditional name: 3-(pentylsulfanyl)-4H-1,2,4-triazole
• Synonyms: 3-Pentylthio-4H-1,2,4-triazole; 3-(pentylthio)-4H-1,2,4-triazole

Database IDs

• CAS Number: 71705-07-2
• MDL Number: MFCD01313164
• PubChem SID: 162039151
• PubChem CID: 2737118

CALCULATED PROPERTIES

• Acid pKa: 8.900741
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8711385
• LogD (pH = 7.4): 1.8593676
• Log P: 1.871481
• Molar Refractivity: 49.985 cm^3
• Polarizability: 18.542316 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-48°C

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 97%