5-[1-(3,5-dimethylphenoxy)ethyl]-4-methyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 28025
• Molecular Formular: C13H17N3OS
• Molecular Mass: 263.35858
• Monoisotopic Mass: 263.10923318
• SMILES: n1(c(nnc1S)C(Oc1cc(cc(c1)C)C)C)C
• Canonical SMILES: Cc1cc(cc(c1)C)OC(c1nnc(n1C)S)C
• InChI: InChI=1S/C13H17N3OS/c1-8-5-9(2)7-11(6-8)17-10(3)12-14-15-13(18)16(12)4/h5-7,10H,1-4H3,(H,15,18)
• InChIKey: LJDJGXJZJMRNNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 588673-46-5
• MDL Number: MFCD03943465
• PubChem SID: 160991332
• PubChem CID: 3747367

CALCULATED PROPERTIES

• Acid pKa: 7.858735
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1291869
• LogD (pH = 7.4): 3.0070472
• Log P: 3.1310327
• Molar Refractivity: 76.5879 cm^3
• Polarizability: 28.571783 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false