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

• ChemBase ID: 233901
• Molecular Formular: C13H18N4S
• Molecular Mass: 262.37382
• Monoisotopic Mass: 262.1252176
• SMILES: c1(n(c(nn1)S)c1ccccc1)C(N(C)C)CC
• Canonical SMILES: CCC(c1nnc(n1c1ccccc1)S)N(C)C
• InChI: InChI=1S/C13H18N4S/c1-4-11(16(2)3)12-14-15-13(18)17(12)10-8-6-5-7-9-10/h5-9,11H,4H2,1-3H3,(H,15,18)
• InChIKey: BVVNCJCHPFPSFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06336084
• PubChem SID: 164289811
• PubChem CID: 4387167

CALCULATED PROPERTIES

• Acid pKa: 8.138693
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.35491252
• LogD (pH = 7.4): 1.7901955
• Log P: 1.7751074
• Molar Refractivity: 88.5933 cm^3
• Polarizability: 30.348904 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.302

Product Information

• Purity: 95%