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

• ChemBase ID: 27934
• Molecular Formular: C13H16N4S
• Molecular Mass: 260.35794
• Monoisotopic Mass: 260.10956753
• SMILES: n1(c(nnc1S)c1cc(N(C)C)ccc1)CC=C
• Canonical SMILES: C=CCn1c(S)nnc1c1cccc(c1)N(C)C
• InChI: InChI=1S/C13H16N4S/c1-4-8-17-12(14-15-13(17)18)10-6-5-7-11(9-10)16(2)3/h4-7,9H,1,8H2,2-3H3,(H,15,18)
• InChIKey: CXOGJNUETYZCQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04968891
• PubChem SID: 160991241
• PubChem CID: 17349164

CALCULATED PROPERTIES

• Acid pKa: 8.222855
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7057753
• LogD (pH = 7.4): 2.7004576
• Log P: 2.7595212
• Molar Refractivity: 90.3017 cm^3
• Polarizability: 29.71316 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