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

• ChemBase ID: 27725
• Molecular Formular: C7H13N3S
• Molecular Mass: 171.26322
• Monoisotopic Mass: 171.08301843
• SMILES: n1(c(nnc1S)C(C)C)CC
• Canonical SMILES: CCn1c(S)nnc1C(C)C
• InChI: InChI=1S/C7H13N3S/c1-4-10-6(5(2)3)8-9-7(10)11/h5H,4H2,1-3H3,(H,9,11)
• InChIKey: COUIQWQZEOIERG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 66921-11-7
• MDL Number: MFCD03423411
• PubChem SID: 160991032
• PubChem CID: 857162

CALCULATED PROPERTIES

• Acid pKa: 8.007578
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6172203
• LogD (pH = 7.4): 1.5270362
• Log P: 1.6188521
• Molar Refractivity: 49.9995 cm^3
• Polarizability: 18.381134 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