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

• ChemBase ID: 230213
• Molecular Formular: C14H17N3O2S
• Molecular Mass: 291.36868
• Monoisotopic Mass: 291.1041478
• SMILES: n1(c(nnc1S)c1ccc(cc1)OC)CC1OCCC1
• Canonical SMILES: COc1ccc(cc1)c1nnc(n1CC1CCCO1)S
• InChI: InChI=1S/C14H17N3O2S/c1-18-11-6-4-10(5-7-11)13-15-16-14(20)17(13)9-12-3-2-8-19-12/h4-7,12H,2-3,8-9H2,1H3,(H,16,20)
• InChIKey: HIUUMQJLYGAOJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole-3-thiol
• Synonyms: 5-(4-Methoxy-phenyl)-4-(tetrahydro-furan-2-ylmethyl)-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD03478237
• PubChem SID: 164286123
• PubChem CID: 3867240

CALCULATED PROPERTIES

• Acid pKa: 7.8800077
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1793346
• LogD (pH = 7.4): 2.062282
• Log P: 2.1811454
• Molar Refractivity: 91.4283 cm^3
• Polarizability: 31.20566 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 108°C
• Hydrophobicity(logP): 2.146

Product Information

• Purity: 95%