4-ethyl-5-(3-methylphenoxymethyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 27954
• Molecular Formular: C12H15N3OS
• Molecular Mass: 249.332
• Monoisotopic Mass: 249.09358312
• SMILES: n1(c(nnc1COc1cc(ccc1)C)S)CC
• Canonical SMILES: CCn1c(COc2cccc(c2)C)nnc1S
• InChI: InChI=1S/C12H15N3OS/c1-3-15-11(13-14-12(15)17)8-16-10-6-4-5-9(2)7-10/h4-7H,3,8H2,1-2H3,(H,14,17)
• InChIKey: CGPFUNSHKFINOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-5-(3-methylphenoxymethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-ethyl-5-(3-methylphenoxymethyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Ethyl-5-[(3-methylphenoxy)methyl]-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 307327-55-5
• MDL Number: MFCD01163895
• PubChem SID: 160991261
• PubChem CID: 726840

CALCULATED PROPERTIES

• Acid pKa: 7.780128
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4034467
• LogD (pH = 7.4): 2.2610931
• Log P: 2.4056551
• Molar Refractivity: 71.8014 cm^3
• Polarizability: 26.808449 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false