4-methyl-5-{1-[4-(propan-2-yl)phenoxy]ethyl}-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 28043
• Molecular Formular: C14H19N3OS
• Molecular Mass: 277.38516
• Monoisotopic Mass: 277.12488324
• SMILES: n1(c(nnc1S)C(Oc1ccc(cc1)C(C)C)C)C
• Canonical SMILES: CC(c1nnc(n1C)S)Oc1ccc(cc1)C(C)C
• InChI: InChI=1S/C14H19N3OS/c1-9(2)11-5-7-12(8-6-11)18-10(3)13-15-16-14(19)17(13)4/h5-10H,1-4H3,(H,16,19)
• InChIKey: ORCYKNXZCPJCCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-{1-[4-(propan-2-yl)phenoxy]ethyl}-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-[1-(4-isopropylphenoxy)ethyl]-4-methyl-1,2,4-triazole-3-thiol
• Synonyms: 5-[1-(4-Isopropylphenoxy)ethyl]-4-methyl-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 667413-64-1
• MDL Number: MFCD04054631
• PubChem SID: 160991350
• PubChem CID: 3326048

CALCULATED PROPERTIES

• Acid pKa: 7.6235385
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3460462
• LogD (pH = 7.4): 3.155332
• Log P: 3.349199
• Molar Refractivity: 80.6963 cm^3
• Polarizability: 30.487297 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