5-ethyl-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 27717
• Molecular Formular: C9H15N3OS
• Molecular Mass: 213.2999
• Monoisotopic Mass: 213.09358312
• SMILES: n1(c(nnc1CC)S)CC1OCCC1
• Canonical SMILES: CCc1nnc(n1CC1CCCO1)S
• InChI: InChI=1S/C9H15N3OS/c1-2-8-10-11-9(14)12(8)6-7-4-3-5-13-7/h7H,2-6H2,1H3,(H,11,14)
• InChIKey: CAFYJUHLIUYUDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-ethyl-4-(oxolan-2-ylmethyl)-1,2,4-triazole-3-thiol
• Synonyms: 5-Ethyl-4-(tetrahydrofuran-2-ylmethyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD03423403
• PubChem SID: 160991024
• PubChem CID: 17126595

CALCULATED PROPERTIES

• Acid pKa: 7.9060845
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.135599
• LogD (pH = 7.4): 1.0248122
• Log P: 1.137647
• Molar Refractivity: 58.9311 cm^3
• Polarizability: 22.048172 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false