5-[1-(dimethylamino)ethyl]-4-phenyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 233900
• Molecular Formular: C12H16N4S
• Molecular Mass: 248.34724
• Monoisotopic Mass: 248.10956753
• SMILES: c1(n(c(nn1)S)c1ccccc1)C(N(C)C)C
• Canonical SMILES: CN(C(c1nnc(n1c1ccccc1)S)C)C
• InChI: InChI=1S/C12H16N4S/c1-9(15(2)3)11-13-14-12(17)16(11)10-7-5-4-6-8-10/h4-9H,1-3H3,(H,14,17)
• InChIKey: OJONJYAZSYAMQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06335071
• PubChem SID: 164289810
• PubChem CID: 3845656

CALCULATED PROPERTIES

• Acid pKa: 8.071879
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.16432212
• LogD (pH = 7.4): 1.4080743
• Log P: 1.3139751
• Molar Refractivity: 84.0693 cm^3
• Polarizability: 28.503767 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.773

Product Information

• Purity: 95%