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

• ChemBase ID: 27930
• Molecular Formular: C12H16N4S
• Molecular Mass: 248.34724
• Monoisotopic Mass: 248.10956753
• SMILES: n1(c(nnc1S)c1ccc(N(C)C)cc1)CC
• Canonical SMILES: CCn1c(S)nnc1c1ccc(cc1)N(C)C
• InChI: InChI=1S/C12H16N4S/c1-4-16-11(13-14-12(16)17)9-5-7-10(8-6-9)15(2)3/h5-8H,4H2,1-3H3,(H,14,17)
• InChIKey: VYKNSOMKGROGHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 724749-06-8
• MDL Number: MFCD04058984
• PubChem SID: 160991237
• PubChem CID: 3405276

CALCULATED PROPERTIES

• Acid pKa: 8.192183
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3695438
• LogD (pH = 7.4): 2.3225513
• Log P: 2.3850794
• Molar Refractivity: 85.8876 cm^3
• Polarizability: 28.02115 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false