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

• ChemBase ID: 27785
• Molecular Formular: C11H13N3OS2
• Molecular Mass: 267.37042
• Monoisotopic Mass: 267.05000405
• SMILES: n1(c(nnc1S)c1sccc1)CC1OCCC1
• Canonical SMILES: Sc1nnc(n1CC1CCCO1)c1cccs1
• InChI: InChI=1S/C11H13N3OS2/c16-11-13-12-10(9-4-2-6-17-9)14(11)7-8-3-1-5-15-8/h2,4,6,8H,1,3,5,7H2,(H,13,16)
• InChIKey: QKSBMYNHQIFDIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(oxolan-2-ylmethyl)-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-(oxolan-2-ylmethyl)-5-(thiophen-2-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-(Tetrahydrofuran-2-ylmethyl)-5-thien-2-yl-4H-1,2,4-triazole-3-thiol; 4-(Tetrahydro-furan-2-ylmethyl)-5-thiophen-2-yl-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD03423469
• PubChem SID: 160991092
• PubChem CID: 3867250

CALCULATED PROPERTIES

• Acid pKa: 7.8431706
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.114053
• LogD (pH = 7.4): 1.9881133
• Log P: 2.1159647
• Molar Refractivity: 81.855 cm^3
• Polarizability: 27.379808 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 108°C
• Hydrophobicity(logP): 1.992

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%