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

• ChemBase ID: 239651
• Molecular Formular: C16H17N3O4S
• Molecular Mass: 347.38888
• Monoisotopic Mass: 347.09397704
• SMILES: n1(c(nnc1S)c1cc(c(c(c1)OC)OC)OC)Cc1occc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1nnc(n1Cc1ccco1)S
• InChI: InChI=1S/C16H17N3O4S/c1-20-12-7-10(8-13(21-2)14(12)22-3)15-17-18-16(24)19(15)9-11-5-4-6-23-11/h4-8H,9H2,1-3H3,(H,18,24)
• InChIKey: IUYCOGXIVXFWSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04141132
• PubChem SID: 164295561
• PubChem CID: 707010

CALCULATED PROPERTIES

• Acid pKa: 7.4192915
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2268755
• LogD (pH = 7.4): 1.9557382
• Log P: 2.2319336
• Molar Refractivity: 103.1035 cm^3
• Polarizability: 35.406887 Å^3
• Polar Surface Area: 71.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.178

Product Information

• Purity: 95%