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

• ChemBase ID: 27990
• Molecular Formular: C12H15N3O2S
• Molecular Mass: 265.3314
• Monoisotopic Mass: 265.08849774
• SMILES: n1(c(nnc1COc1ccc(cc1)OC)S)CC
• Canonical SMILES: COc1ccc(cc1)OCc1nnc(n1CC)S
• InChI: InChI=1S/C12H15N3O2S/c1-3-15-11(13-14-12(15)18)8-17-10-6-4-9(16-2)5-7-10/h4-7H,3,8H2,1-2H3,(H,14,18)
• InChIKey: NXRDWVTZVUXSSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 482652-22-2
• MDL Number: MFCD02588638
• PubChem SID: 160991297
• PubChem CID: 865655

CALCULATED PROPERTIES

• Acid pKa: 7.445865
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7298338
• LogD (pH = 7.4): 1.4702629
• Log P: 1.7345624
• Molar Refractivity: 73.2234 cm^3
• Polarizability: 27.574806 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false