ethyl 1-[6-oxo-1-phenyl-5-(1-phenylethylamino)pyridazin-4-yl]triazole-4-carboxylate

C23H22N6O3 — CID 135058039

IUPACethyl 1-[6-oxo-1-phenyl-5-(1-phenylethylamino)pyridazin-4-yl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2cnn(-c3ccccc3)c(=O)c2NC(C)c2ccccc2)nn1
InChIInChI=1S/C23H22N6O3/c1-3-32-23(31)19-15-28(27-26-19)20-14-24-29(18-12-8-5-9-13-18)22(30)21(20)25-16(2)17-10-6-4-7-11-17/h4-16,25H,3H2,1-2H3
InChIKeyFMPSEXAJXXYGKA-UHFFFAOYSA-N
MW430.47 g/mol
LogP3.16
Rot. Bonds7

About ethyl 1-[6-oxo-1-phenyl-5-(1-phenylethylamino)pyridazin-4-yl]triazole-4-carboxylate

ethyl 1-[6-oxo-1-phenyl-5-(1-phenylethylamino)pyridazin-4-yl]triazole-4-carboxylate (PubChem CID 135058039) has the molecular formula C23H22N6O3 and a molecular weight of 430.47 g/mol. Its IUPAC name is ethyl 1-[6-oxo-1-phenyl-5-(1-phenylethylamino)pyridazin-4-yl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-oxo-1-phenyl-5-(1-phenylethylamino)pyridazin-4-yl]triazole-4-carboxylate
PubChem CID135058039
Molecular FormulaC23H22N6O3
Molecular Weight430.47 g/mol
Exact Mass430.18
IUPAC Nameethyl 1-[6-oxo-1-phenyl-5-(1-phenylethylamino)pyridazin-4-yl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2cnn(-c3ccccc3)c(=O)c2NC(C)c2ccccc2)nn1
InChIInChI=1S/C23H22N6O3/c1-3-32-23(31)19-15-28(27-26-19)20-14-24-29(18-12-8-5-9-13-18)22(30)21(20)25-16(2)17-10-6-4-7-11-17/h4-16,25H,3H2,1-2H3
InChIKeyFMPSEXAJXXYGKA-UHFFFAOYSA-N
XLogP3.16
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-oxo-1-phenyl-5-(1-phenylethylamino)pyridazin-4-yl]triazole-4-carboxylate?
The IUPAC name of ethyl 1-[6-oxo-1-phenyl-5-(1-phenylethylamino)pyridazin-4-yl]triazole-4-carboxylate (CID 135058039) is ethyl 1-[6-oxo-1-phenyl-5-(1-phenylethylamino)pyridazin-4-yl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-oxo-1-phenyl-5-(1-phenylethylamino)pyridazin-4-yl]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[6-oxo-1-phenyl-5-(1-phenylethylamino)pyridazin-4-yl]triazole-4-carboxylate is CCOC(=O)c1cn(-c2cnn(-c3ccccc3)c(=O)c2NC(C)c2ccccc2)nn1.
What is the InChIKey of ethyl 1-[6-oxo-1-phenyl-5-(1-phenylethylamino)pyridazin-4-yl]triazole-4-carboxylate?
The InChIKey is FMPSEXAJXXYGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3/c1-3-32-23(31)19-15-28(27-26-19)20-14-24-29(18-12-8-5-9-13-18)22(30)21(20)25-16(2)17-10-6-4-7-11-17/h4-16,25H,3H2,1-2H3.
What are the key properties of ethyl 1-[6-oxo-1-phenyl-5-(1-phenylethylamino)pyridazin-4-yl]triazole-4-carboxylate?
ethyl 1-[6-oxo-1-phenyl-5-(1-phenylethylamino)pyridazin-4-yl]triazole-4-carboxylate has a molecular weight of 430.47 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-oxo-1-phenyl-5-(1-phenylethylamino)pyridazin-4-yl]triazole-4-carboxylate is sourced from PubChem (CID 135058039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).