5-(4-chlorophenyl)-4-(3-ethoxypropyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 233489
• Molecular Formular: C13H16ClN3OS
• Molecular Mass: 297.80364
• Monoisotopic Mass: 297.07026083
• SMILES: n1(c(nnc1S)c1ccc(cc1)Cl)CCCOCC
• Canonical SMILES: CCOCCCn1c(S)nnc1c1ccc(cc1)Cl
• InChI: InChI=1S/C13H16ClN3OS/c1-2-18-9-3-8-17-12(15-16-13(17)19)10-4-6-11(14)7-5-10/h4-7H,2-3,8-9H2,1H3,(H,16,19)
• InChIKey: KOGWWSLRHDPSPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03947450
• PubChem SID: 164289399
• PubChem CID: 2346426

CALCULATED PROPERTIES

• Acid pKa: 7.6733713
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8912039
• LogD (pH = 7.4): 2.7171438
• Log P: 2.8940644
• Molar Refractivity: 92.1727 cm^3
• Polarizability: 31.287981 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.17

Product Information

• Purity: 95%