4-pentyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 238567
• Molecular Formular: C7H13N3S
• Molecular Mass: 171.26322
• Monoisotopic Mass: 171.08301843
• SMILES: n1(c(nnc1)S)CCCCC
• Canonical SMILES: CCCCCn1cnnc1S
• InChI: InChI=1S/C7H13N3S/c1-2-3-4-5-10-6-8-9-7(10)11/h6H,2-5H2,1H3,(H,9,11)
• InChIKey: JMMLVKXMPSIQGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-pentyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-pentyl-1,2,4-triazole-3-thiol
• Synonyms: 4-pentyl-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 27106-02-1
• MDL Number: MFCD06655164
• PubChem SID: 164294477
• PubChem CID: 3863752

CALCULATED PROPERTIES

• Acid pKa: 7.9478264
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6622823
• LogD (pH = 7.4): 1.5601989
• Log P: 1.663925
• Molar Refractivity: 50.0834 cm^3
• Polarizability: 18.459848 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.86

Product Information

• Purity: 95%