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

• ChemBase ID: 233690
• Molecular Formular: C14H13N3O2S
• Molecular Mass: 287.33692
• Monoisotopic Mass: 287.07284767
• SMILES: n1(c(nnc1S)c1cc(OC)ccc1)Cc1occc1
• Canonical SMILES: COc1cccc(c1)c1nnc(n1Cc1ccco1)S
• InChI: InChI=1S/C14H13N3O2S/c1-18-11-5-2-4-10(8-11)13-15-16-14(20)17(13)9-12-6-3-7-19-12/h2-8H,9H2,1H3,(H,16,20)
• InChIKey: FOCPCOHDBPAWSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-(2-furylmethyl)-5-(3-methoxyphenyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD04620386
• PubChem SID: 164289600
• PubChem CID: 2492387

CALCULATED PROPERTIES

• Acid pKa: 7.5466127
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5434844
• LogD (pH = 7.4): 2.3248549
• Log P: 2.547276
• Molar Refractivity: 90.1771 cm^3
• Polarizability: 30.338907 Å^3
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.842

Product Information

• Purity: 95%