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

• ChemBase ID: 27729
• Molecular Formular: C12H15N3OS2
• Molecular Mass: 281.397
• Monoisotopic Mass: 281.06565412
• SMILES: n1(c(c2cc(sc2)C)nnc1S)CC1OCCC1
• Canonical SMILES: Cc1scc(c1)c1nnc(n1CC1CCCO1)S
• InChI: InChI=1S/C12H15N3OS2/c1-8-5-9(7-18-8)11-13-14-12(17)15(11)6-10-3-2-4-16-10/h5,7,10H,2-4,6H2,1H3,(H,14,17)
• InChIKey: VLJDEQSRCMFLSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03075076
• PubChem SID: 160991036
• PubChem CID: 4377510

CALCULATED PROPERTIES

• Acid pKa: 7.949223
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7635896
• LogD (pH = 7.4): 2.661686
• Log P: 2.7651193
• Molar Refractivity: 87.1272 cm^3
• Polarizability: 29.127832 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