N-(4-chlorophenyl)-4-(3,5-dimethyl-1H-pyrazol-1-yl)-6-hydrazinyl-1,3,5-triazin-2-amine

• ChemBase ID: 33289
• Molecular Formular: C14H15ClN8
• Molecular Mass: 330.7755
• Monoisotopic Mass: 330.1108202
• SMILES: c1(n2nc(cc2C)C)nc(nc(n1)NN)Nc1ccc(Cl)cc1
• Canonical SMILES: NNc1nc(Nc2ccc(cc2)Cl)nc(n1)n1nc(cc1C)C
• InChI: InChI=1S/C14H15ClN8/c1-8-7-9(2)23(22-8)14-19-12(18-13(20-14)21-16)17-11-5-3-10(15)4-6-11/h3-7H,16H2,1-2H3,(H2,17,18,19,20,21)
• InChIKey: MJTQMQOHTBNKLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chlorophenyl)-4-(3,5-dimethyl-1H-pyrazol-1-yl)-6-hydrazinyl-1,3,5-triazin-2-amine
• IUPAC Traditional name: N-(4-chlorophenyl)-4-(3,5-dimethylpyrazol-1-yl)-6-hydrazinyl-1,3,5-triazin-2-amine
• Synonyms: N-(4-Chlorophenyl)-4-(3,5-dimethyl-1H-pyrazol-1-yl)-6-hydrazino-1,3,5-triazin-2-amine

Database IDs

• MDL Number: MFCD02255690
• PubChem SID: 160996596
• PubChem CID: 25219145

CALCULATED PROPERTIES

• Acid pKa: 12.539943
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 2.3123462
• LogD (pH = 7.4): 3.5914369
• Log P: 3.7444532
• Molar Refractivity: 93.4602 cm^3
• Polarizability: 32.789192 Å^3
• Polar Surface Area: 106.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false