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

• ChemBase ID: 27796
• Molecular Formular: C10H15N3OS
• Molecular Mass: 225.3106
• Monoisotopic Mass: 225.09358312
• SMILES: n1(c(nnc1S)C1CC1)CC1OCCC1
• Canonical SMILES: Sc1nnc(n1CC1CCCO1)C1CC1
• InChI: InChI=1S/C10H15N3OS/c15-10-12-11-9(7-3-4-7)13(10)6-8-2-1-5-14-8/h7-8H,1-6H2,(H,12,15)
• InChIKey: JCMBZQMCGOBDPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 667412-78-4
• MDL Number: MFCD04054535
• PubChem SID: 160991103
• PubChem CID: 3815426

CALCULATED PROPERTIES

• Acid pKa: 7.8545885
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2147752
• LogD (pH = 7.4): 1.0918994
• Log P: 1.2169074
• Molar Refractivity: 61.7034 cm^3
• Polarizability: 23.163683 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