5-(4-methoxyphenoxymethyl)-4-phenyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 234732
• Molecular Formular: C16H15N3O2S
• Molecular Mass: 313.3742
• Monoisotopic Mass: 313.08849774
• SMILES: n1(c(nnc1COc1ccc(cc1)OC)S)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)OCc1nnc(n1c1ccccc1)S
• InChI: InChI=1S/C16H15N3O2S/c1-20-13-7-9-14(10-8-13)21-11-15-17-18-16(22)19(15)12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,18,22)
• InChIKey: IPMIMUQYCSXGCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methoxyphenoxymethyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(4-methoxyphenoxymethyl)-4-phenyl-1,2,4-triazole-3-thiol
• Synonyms: 5-[(4-methoxyphenoxy)methyl]-4-phenyl-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 107951-97-3
• MDL Number: MFCD00245309
• PubChem SID: 164290642
• PubChem CID: 802327

CALCULATED PROPERTIES

• Acid pKa: 7.5668697
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4672866
• LogD (pH = 7.4): 2.2535632
• Log P: 2.4709
• Molar Refractivity: 98.5717 cm^3
• Polarizability: 34.22724 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.406

Product Information

• Purity: 95%