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

• ChemBase ID: 28068
• Molecular Formular: C14H20N4S
• Molecular Mass: 276.4004
• Monoisotopic Mass: 276.14086766
• SMILES: n1(c(nnc1S)c1ccc(N(CC)CC)cc1)CC
• Canonical SMILES: CCN(c1ccc(cc1)c1nnc(n1CC)S)CC
• InChI: InChI=1S/C14H20N4S/c1-4-17(5-2)12-9-7-11(8-10-12)13-15-16-14(19)18(13)6-3/h7-10H,4-6H2,1-3H3,(H,16,19)
• InChIKey: BBTVQOOSFNMLMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 669748-44-1
• MDL Number: MFCD03900786
• PubChem SID: 160991375
• PubChem CID: 2463110

CALCULATED PROPERTIES

• Acid pKa: 8.007334
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0040617
• LogD (pH = 7.4): 3.0056272
• Log P: 3.0986953
• Molar Refractivity: 95.3848 cm^3
• Polarizability: 31.709438 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false