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

• ChemBase ID: 27966
• Molecular Formular: C13H17N3OS
• Molecular Mass: 263.35858
• Monoisotopic Mass: 263.10923318
• SMILES: n1(c(nnc1COc1c(c(ccc1)C)C)S)CC
• Canonical SMILES: CCn1c(COc2cccc(c2C)C)nnc1S
• InChI: InChI=1S/C13H17N3OS/c1-4-16-12(14-15-13(16)18)8-17-11-7-5-6-9(2)10(11)3/h5-7H,4,8H2,1-3H3,(H,15,18)
• InChIKey: VETCDUKXEFDLTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 669705-44-6
• MDL Number: MFCD04057914
• PubChem SID: 160991273
• PubChem CID: 972923

CALCULATED PROPERTIES

• Acid pKa: 7.863418
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9172487
• LogD (pH = 7.4): 2.7962344
• Log P: 2.9190764
• Molar Refractivity: 76.8426 cm^3
• Polarizability: 28.572723 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