4-(2,2-dimethoxyethyl)-5-phenyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 101981
• Molecular Formular: C12H15N3O2S
• Molecular Mass: 265.3314
• Monoisotopic Mass: 265.08849774
• SMILES: n1(c(nnc1S)c1ccccc1)CC(OC)OC
• Canonical SMILES: COC(Cn1c(S)nnc1c1ccccc1)OC
• InChI: InChI=1S/C12H15N3O2S/c1-16-10(17-2)8-15-11(13-14-12(15)18)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H,14,18)
• InChIKey: CJEIRWZHMRYHDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,2-dimethoxyethyl)-5-phenyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-(2,2-dimethoxyethyl)-5-phenyl-1,2,4-triazole-3-thiol
• Synonyms: 4-(2,2-dimethoxyethyl)-5-phenyl-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 136745-20-5
• MDL Number: MFCD00662703
• PubChem SID: 162088271
• PubChem CID: 2745497

CALCULATED PROPERTIES

• Acid pKa: 7.9872937
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1507337
• LogD (pH = 7.4): 2.0564399
• Log P: 2.1521547
• Molar Refractivity: 83.535 cm^3
• Polarizability: 28.270359 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%