bis((Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N'-pyridin-2-ylprop-2-enehydrazide);hydrochloride

C36H37ClN12O2 — CID 159144861

IUPACbis((Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N'-pyridin-2-ylprop-2-enehydrazide);hydrochloride
SMILESCc1cc(C)cc(-c2ncn(/C=C\C(=O)NNc3ccccn3)n2)c1.Cc1cc(C)cc(-c2ncn(/C=C\C(=O)NNc3ccccn3)n2)c1.Cl
InChIInChI=1S/2C18H18N6O.ClH/c2*1-13-9-14(2)11-15(10-13)18-20-12-24(23-18)8-6-17(25)22-21-16-5-3-4-7-19-16;/h2*3-12H,1-2H3,(H,19,21)(H,22,25);1H/b2*8-6-;
InChIKeyWALOGKJAGBLPDE-HIGYRTBYSA-N
MW705.23 g/mol
LogP5.56
Rot. Bonds10

About bis((Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N'-pyridin-2-ylprop-2-enehydrazide);hydrochloride

bis((Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N'-pyridin-2-ylprop-2-enehydrazide);hydrochloride (PubChem CID 159144861) has the molecular formula C36H37ClN12O2 and a molecular weight of 705.23 g/mol. Its IUPAC name is bis((Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N'-pyridin-2-ylprop-2-enehydrazide);hydrochloride.

Molecular Properties

Compound Namebis((Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N'-pyridin-2-ylprop-2-enehydrazide);hydrochloride
PubChem CID159144861
Molecular FormulaC36H37ClN12O2
Molecular Weight705.23 g/mol
Exact Mass704.29
IUPAC Namebis((Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N'-pyridin-2-ylprop-2-enehydrazide);hydrochloride
SMILESCc1cc(C)cc(-c2ncn(/C=C\C(=O)NNc3ccccn3)n2)c1.Cc1cc(C)cc(-c2ncn(/C=C\C(=O)NNc3ccccn3)n2)c1.Cl
InChIInChI=1S/2C18H18N6O.ClH/c2*1-13-9-14(2)11-15(10-13)18-20-12-24(23-18)8-6-17(25)22-21-16-5-3-4-7-19-16;/h2*3-12H,1-2H3,(H,19,21)(H,22,25);1H/b2*8-6-;
InChIKeyWALOGKJAGBLPDE-HIGYRTBYSA-N
XLogP5.56
TPSA169.46 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500705.23
LogP ≤ 55.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis((Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N'-pyridin-2-ylprop-2-enehydrazide);hydrochloride?
The IUPAC name of bis((Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N'-pyridin-2-ylprop-2-enehydrazide);hydrochloride (CID 159144861) is bis((Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N'-pyridin-2-ylprop-2-enehydrazide);hydrochloride.
What is the SMILES notation for bis((Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N'-pyridin-2-ylprop-2-enehydrazide);hydrochloride?
The canonical SMILES for bis((Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N'-pyridin-2-ylprop-2-enehydrazide);hydrochloride is Cc1cc(C)cc(-c2ncn(/C=C\C(=O)NNc3ccccn3)n2)c1.Cc1cc(C)cc(-c2ncn(/C=C\C(=O)NNc3ccccn3)n2)c1.Cl.
What is the InChIKey of bis((Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N'-pyridin-2-ylprop-2-enehydrazide);hydrochloride?
The InChIKey is WALOGKJAGBLPDE-HIGYRTBYSA-N. The full InChI is InChI=1S/2C18H18N6O.ClH/c2*1-13-9-14(2)11-15(10-13)18-20-12-24(23-18)8-6-17(25)22-21-16-5-3-4-7-19-16;/h2*3-12H,1-2H3,(H,19,21)(H,22,25);1H/b2*8-6-;.
What are the key properties of bis((Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N'-pyridin-2-ylprop-2-enehydrazide);hydrochloride?
bis((Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N'-pyridin-2-ylprop-2-enehydrazide);hydrochloride has a molecular weight of 705.23 g/mol, XLogP of 5.56, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N'-pyridin-2-ylprop-2-enehydrazide);hydrochloride is sourced from PubChem (CID 159144861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).