5-(4-tert-butylphenoxymethyl)-4-methyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 27983
• Molecular Formular: C14H19N3OS
• Molecular Mass: 277.38516
• Monoisotopic Mass: 277.12488324
• SMILES: n1(c(nnc1COc1ccc(C(C)(C)C)cc1)S)C
• Canonical SMILES: CC(c1ccc(cc1)OCc1nnc(n1C)S)(C)C
• InChI: InChI=1S/C14H19N3OS/c1-14(2,3)10-5-7-11(8-6-10)18-9-12-15-16-13(19)17(12)4/h5-8H,9H2,1-4H3,(H,16,19)
• InChIKey: VFJHCIUJARGAOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-tert-butylphenoxymethyl)-4-methyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(4-tert-butylphenoxymethyl)-4-methyl-1,2,4-triazole-3-thiol
• Synonyms: 5-[(4-tert-Butylphenoxy)methyl]-4-methyl-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 588673-50-1
• MDL Number: MFCD03943469
• PubChem SID: 160991290
• PubChem CID: 848269

CALCULATED PROPERTIES

• Acid pKa: 7.5453153
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0767112
• LogD (pH = 7.4): 2.8575537
• Log P: 3.080482
• Molar Refractivity: 80.6775 cm^3
• Polarizability: 30.486837 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