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

• ChemBase ID: 27723
• Molecular Formular: C10H17N3OS
• Molecular Mass: 227.32648
• Monoisotopic Mass: 227.10923318
• SMILES: n1(c(nnc1S)C(C)C)CC1OCCC1
• Canonical SMILES: Sc1nnc(n1CC1CCCO1)C(C)C
• InChI: InChI=1S/C10H17N3OS/c1-7(2)9-11-12-10(15)13(9)6-8-4-3-5-14-8/h7-8H,3-6H2,1-2H3,(H,12,15)
• InChIKey: IYZSVWPJINCGHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(oxolan-2-ylmethyl)-5-(propan-2-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-isopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazole-3-thiol
• Synonyms: 5-Isopropyl-4-(tetrahydrofuran-2-ylmethyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD03423409
• PubChem SID: 160991030
• PubChem CID: 17285054

CALCULATED PROPERTIES

• Acid pKa: 7.9648643
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6788814
• LogD (pH = 7.4): 1.5804324
• Log P: 1.6806333
• Molar Refractivity: 63.5056 cm^3
• Polarizability: 23.882542 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