5-[1-(dimethylamino)propyl]-4-(4-methoxyphenyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 233896
• Molecular Formular: C14H20N4OS
• Molecular Mass: 292.3998
• Monoisotopic Mass: 292.13578228
• SMILES: c1(n(c(nn1)S)c1ccc(cc1)OC)C(N(C)C)CC
• Canonical SMILES: COc1ccc(cc1)n1c(S)nnc1C(N(C)C)CC
• InChI: InChI=1S/C14H20N4OS/c1-5-12(17(2)3)13-15-16-14(20)18(13)10-6-8-11(19-4)9-7-10/h6-9,12H,5H2,1-4H3,(H,16,20)
• InChIKey: UTPHCUBHEWXMLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(dimethylamino)propyl]-4-(4-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-[1-(dimethylamino)propyl]-4-(4-methoxyphenyl)-1,2,4-triazole-3-thiol
• Synonyms: 5-[1-(dimethylamino)propyl]-4-(4-methoxyphenyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD06335076
• PubChem SID: 164289806
• PubChem CID: 5169131

CALCULATED PROPERTIES

• Acid pKa: 7.9865484
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.10373674
• LogD (pH = 7.4): 1.5041941
• Log P: 1.4389709
• Molar Refractivity: 95.0565 cm^3
• Polarizability: 32.849804 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.073

Product Information

• Purity: 95%