5-(2-phenylphenoxymethyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 231119
• Molecular Formular: C18H17N3OS
• Molecular Mass: 323.41208
• Monoisotopic Mass: 323.10923318
• SMILES: n1(c(nnc1COc1c(c2ccccc2)cccc1)S)CC=C
• Canonical SMILES: C=CCn1c(COc2ccccc2c2ccccc2)nnc1S
• InChI: InChI=1S/C18H17N3OS/c1-2-12-21-17(19-20-18(21)23)13-22-16-11-7-6-10-15(16)14-8-4-3-5-9-14/h2-11H,1,12-13H2,(H,20,23)
• InChIKey: XNCJERXKKKDMPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-phenylphenoxymethyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(2-phenylphenoxymethyl)-4-(prop-2-en-1-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Allyl-5-(biphenyl-2-yloxymethyl)-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD03956504
• PubChem SID: 164287029
• PubChem CID: 2389203

CALCULATED PROPERTIES

• Acid pKa: 7.866203
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9120862
• LogD (pH = 7.4): 3.7917347
• Log P: 3.9139009
• Molar Refractivity: 96.3105 cm^3
• Polarizability: 37.71198 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.533

Product Information

• Purity: 95%