5-ethyl-4-(propan-2-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 27722
• Molecular Formular: C7H13N3S
• Molecular Mass: 171.26322
• Monoisotopic Mass: 171.08301843
• SMILES: n1(c(nnc1CC)S)C(C)C
• Canonical SMILES: CCc1nnc(n1C(C)C)S
• InChI: InChI=1S/C7H13N3S/c1-4-6-8-9-7(11)10(6)5(2)3/h5H,4H2,1-3H3,(H,9,11)
• InChIKey: QWSRQDOKMZEDAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-4-(propan-2-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-ethyl-4-isopropyl-1,2,4-triazole-3-thiol
• Synonyms: 5-Ethyl-4-isopropyl-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD03423408
• PubChem SID: 160991029
• PubChem CID: 25219010

CALCULATED PROPERTIES

• Acid pKa: 8.010854
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4907455
• LogD (pH = 7.4): 1.401241
• Log P: 1.4924409
• Molar Refractivity: 49.8438 cm^3
• Polarizability: 18.381298 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false