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

• ChemBase ID: 27931
• Molecular Formular: C13H16N4S
• Molecular Mass: 260.35794
• Monoisotopic Mass: 260.10956753
• SMILES: n1(c(nnc1S)c1ccc(N(C)C)cc1)CC=C
• Canonical SMILES: C=CCn1c(S)nnc1c1ccc(cc1)N(C)C
• InChI: InChI=1S/C13H16N4S/c1-4-9-17-12(14-15-13(17)18)10-5-7-11(8-6-10)16(2)3/h4-8H,1,9H2,2-3H3,(H,15,18)
• InChIKey: STLICZRBJOVEPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 724749-10-4
• MDL Number: MFCD04059334
• PubChem SID: 160991238
• PubChem CID: 3768923

CALCULATED PROPERTIES

• Acid pKa: 8.196864
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.744162
• LogD (pH = 7.4): 2.6976147
• Log P: 2.7595212
• Molar Refractivity: 90.3017 cm^3
• Polarizability: 29.70863 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false