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

• ChemBase ID: 28069
• Molecular Formular: C15H20N4S
• Molecular Mass: 288.4111
• Monoisotopic Mass: 288.14086766
• SMILES: n1(c(nnc1S)c1ccc(N(CC)CC)cc1)CC=C
• Canonical SMILES: CCN(c1ccc(cc1)c1nnc(n1CC=C)S)CC
• InChI: InChI=1S/C15H20N4S/c1-4-11-19-14(16-17-15(19)20)12-7-9-13(10-8-12)18(5-2)6-3/h4,7-10H,1,5-6,11H2,2-3H3,(H,17,20)
• InChIKey: RAGPQLCQEQJMOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(diethylamino)phenyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-[4-(diethylamino)phenyl]-4-(prop-2-en-1-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Allyl-5-[4-(diethylamino)phenyl]-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 669748-48-5
• MDL Number: MFCD03900787
• PubChem SID: 160991376
• PubChem CID: 3804133

CALCULATED PROPERTIES

• Acid pKa: 8.020501
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3794858
• LogD (pH = 7.4): 3.3825386
• Log P: 3.4731371
• Molar Refractivity: 99.7989 cm^3
• Polarizability: 33.398575 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false