5-(3-methyl-2-nitrophenyl)-4-(2-methylprop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 240071
• Molecular Formular: C13H14N4O2S
• Molecular Mass: 290.34086
• Monoisotopic Mass: 290.08374671
• SMILES: n1(c(c2c([N+](=O)[O-])c(ccc2)C)nnc1S)CC(=C)C
• Canonical SMILES: CC(=C)Cn1c(S)nnc1c1cccc(c1[N+](=O)[O-])C
• InChI: InChI=1S/C13H14N4O2S/c1-8(2)7-16-12(14-15-13(16)20)10-6-4-5-9(3)11(10)17(18)19/h4-6H,1,7H2,2-3H3,(H,15,20)
• InChIKey: PUBFRHXTIKNIPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-methyl-2-nitrophenyl)-4-(2-methylprop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(3-methyl-2-nitrophenyl)-4-(2-methylprop-2-en-1-yl)-1,2,4-triazole-3-thiol
• Synonyms: 5-(3-methyl-2-nitrophenyl)-4-(2-methylprop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD01408833
• PubChem SID: 164295981
• PubChem CID: 764375

CALCULATED PROPERTIES

• Acid pKa: 7.6284857
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3451211
• LogD (pH = 7.4): 3.1561136
• Log P: 3.3482442
• Molar Refractivity: 92.521 cm^3
• Polarizability: 30.36441 Å^3
• Polar Surface Area: 76.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.332

Product Information

• Purity: 95%