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

• ChemBase ID: 27978
• Molecular Formular: C13H17N3OS
• Molecular Mass: 263.35858
• Monoisotopic Mass: 263.10923318
• SMILES: n1(c(nnc1COc1ccc(cc1)CC)S)CC
• Canonical SMILES: CCc1ccc(cc1)OCc1nnc(n1CC)S
• InChI: InChI=1S/C13H17N3OS/c1-3-10-5-7-11(8-6-10)17-9-12-14-15-13(18)16(12)4-2/h5-8H,3-4,9H2,1-2H3,(H,15,18)
• InChIKey: ITBHNGPSDUFBRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 491647-36-0
• MDL Number: MFCD02745535
• PubChem SID: 160991285
• PubChem CID: 862876

CALCULATED PROPERTIES

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 7.629217
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.84711
• LogD (pH = 7.4): 2.6583488
• Log P: 2.8502238
• Molar Refractivity: 76.4024 cm^3
• Polarizability: 28.647299 Å^3
• Polar Surface Area: 39.94 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false