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

• ChemBase ID: 28053
• Molecular Formular: C13H17N3O2S
• Molecular Mass: 279.35798
• Monoisotopic Mass: 279.1041478
• SMILES: n1(c(nnc1S)C(Oc1ccc(cc1)OC)C)CC
• Canonical SMILES: COc1ccc(cc1)OC(c1nnc(n1CC)S)C
• InChI: InChI=1S/C13H17N3O2S/c1-4-16-12(14-15-13(16)19)9(2)18-11-7-5-10(17-3)6-8-11/h5-9H,4H2,1-3H3,(H,15,19)
• InChIKey: PBZBPPPJRPZJHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 669737-47-7
• MDL Number: MFCD04054750
• PubChem SID: 160991360
• PubChem CID: 3257510

CALCULATED PROPERTIES

• Acid pKa: 7.517943
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2993166
• LogD (pH = 7.4): 2.0695076
• Log P: 2.3033266
• Molar Refractivity: 77.7173 cm^3
• Polarizability: 29.41131 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