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

• ChemBase ID: 233899
• Molecular Formular: C13H18N4S
• Molecular Mass: 262.37382
• Monoisotopic Mass: 262.1252176
• SMILES: n1(c(nnc1S)C(N(C)C)C)Cc1ccccc1
• Canonical SMILES: CN(C(c1nnc(n1Cc1ccccc1)S)C)C
• InChI: InChI=1S/C13H18N4S/c1-10(16(2)3)12-14-15-13(18)17(12)9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3,(H,15,18)
• InChIKey: JOVMASMEYGIKJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06335062
• PubChem SID: 164289809
• PubChem CID: 3833140

CALCULATED PROPERTIES

• Acid pKa: 8.050291
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.92213655
• LogD (pH = 7.4): 2.0292137
• Log P: 1.9715033
• Molar Refractivity: 78.585 cm^3
• Polarizability: 29.578865 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.655

Product Information

• Purity: 95%