5-(4-chlorophenoxymethyl)-4-(2-methylprop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 240067
• Molecular Formular: C13H14ClN3OS
• Molecular Mass: 295.78776
• Monoisotopic Mass: 295.05461076
• SMILES: n1(c(nnc1COc1ccc(Cl)cc1)S)CC(=C)C
• Canonical SMILES: CC(=C)Cn1c(COc2ccc(cc2)Cl)nnc1S
• InChI: InChI=1S/C13H14ClN3OS/c1-9(2)7-17-12(15-16-13(17)19)8-18-11-5-3-10(14)4-6-11/h3-6H,1,7-8H2,2H3,(H,16,19)
• InChIKey: YUWBEGIIMMQAQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenoxymethyl)-4-(2-methylprop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(4-chlorophenoxymethyl)-4-(2-methylprop-2-en-1-yl)-1,2,4-triazole-3-thiol
• Synonyms: 5-(4-chlorophenoxymethyl)-4-(2-methylprop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD01166529
• PubChem SID: 164295977
• PubChem CID: 764371

CALCULATED PROPERTIES

• Acid pKa: 7.3637204
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1083813
• LogD (pH = 7.4): 2.8118758
• Log P: 3.1140814
• Molar Refractivity: 80.2611 cm^3
• Polarizability: 30.434925 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.607

Product Information

• Purity: 95%