4-ethyl-5-(3-methoxyphenyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 27840
• Molecular Formular: C11H13N3OS
• Molecular Mass: 235.30542
• Monoisotopic Mass: 235.07793305
• SMILES: n1(c(nnc1S)c1cc(OC)ccc1)CC
• Canonical SMILES: COc1cccc(c1)c1nnc(n1CC)S
• InChI: InChI=1S/C11H13N3OS/c1-3-14-10(12-13-11(14)16)8-5-4-6-9(7-8)15-2/h4-7H,3H2,1-2H3,(H,13,16)
• InChIKey: OZWCNURSMYNBPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04619516
• PubChem SID: 160991147
• PubChem CID: 2060835

CALCULATED PROPERTIES

• Acid pKa: 7.909759
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.11768
• LogD (pH = 7.4): 2.0073612
• Log P: 2.1193643
• Molar Refractivity: 77.9222 cm^3
• Polarizability: 25.717197 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.427

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%