5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 230794
• Molecular Formular: C14H19N3O3S
• Molecular Mass: 309.38396
• Monoisotopic Mass: 309.11471248
• SMILES: n1(c(nnc1S)c1cc(c(cc1)OC)OC)CCCOC
• Canonical SMILES: COCCCn1c(S)nnc1c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C14H19N3O3S/c1-18-8-4-7-17-13(15-16-14(17)21)10-5-6-11(19-2)12(9-10)20-3/h5-6,9H,4,7-8H2,1-3H3,(H,16,21)
• InChIKey: UORURPCJFMFMQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazole-3-thiol
• Synonyms: 5-(3,4-Dimethoxy-phenyl)-4-(3-methoxy-propyl)-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD03949052
• PubChem SID: 164286704
• PubChem CID: 2341190

CALCULATED PROPERTIES

• Acid pKa: 7.804699
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6157346
• LogD (pH = 7.4): 1.4800241
• Log P: 1.6178694
• Molar Refractivity: 95.5457 cm^3
• Polarizability: 32.622303 Å^3
• Polar Surface Area: 58.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.705

Product Information

• Purity: 95%