4-(2-methoxy-5-methylphenyl)-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 230101
• Molecular Formular: C14H13N3OS2
• Molecular Mass: 303.40252
• Monoisotopic Mass: 303.05000405
• SMILES: n1(c(nnc1S)c1sccc1)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1n1c(S)nnc1c1cccs1)C
• InChI: InChI=1S/C14H13N3OS2/c1-9-5-6-11(18-2)10(8-9)17-13(15-16-14(17)19)12-4-3-7-20-12/h3-8H,1-2H3,(H,16,19)
• InChIKey: UBJYIIRCNQOERW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxy-5-methylphenyl)-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-(2-methoxy-5-methylphenyl)-5-(thiophen-2-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-(2-Methoxy-5-methyl-phenyl)-5-thiophen-2-yl-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD03152702
• PubChem SID: 164286011
• PubChem CID: 2345425

CALCULATED PROPERTIES

• Acid pKa: 7.869875
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7609923
• LogD (pH = 7.4): 2.6401513
• Log P: 2.7628
• Molar Refractivity: 105.2016 cm^3
• Polarizability: 32.82496 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.102

Product Information

• Purity: 95%