2,4-dimethyl-N-[2-[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]ethyl]benzamide

C17H18N6O2 — CID 71805259

IUPAC2,4-dimethyl-N-[2-[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]ethyl]benzamide
SMILESCc1ccc(C(=O)NCCn2nc(-n3cncn3)ccc2=O)c(C)c1
InChIInChI=1S/C17H18N6O2/c1-12-3-4-14(13(2)9-12)17(25)19-7-8-22-16(24)6-5-15(21-22)23-11-18-10-20-23/h3-6,9-11H,7-8H2,1-2H3,(H,19,25)
InChIKeyWBVSMKIOYAZEDE-UHFFFAOYSA-N
MW338.37 g/mol
LogP0.87
Rot. Bonds5

About 2,4-dimethyl-N-[2-[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]ethyl]benzamide

2,4-dimethyl-N-[2-[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]ethyl]benzamide (PubChem CID 71805259) has the molecular formula C17H18N6O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is 2,4-dimethyl-N-[2-[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name2,4-dimethyl-N-[2-[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]ethyl]benzamide
PubChem CID71805259
Molecular FormulaC17H18N6O2
Molecular Weight338.37 g/mol
Exact Mass338.15
IUPAC Name2,4-dimethyl-N-[2-[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]ethyl]benzamide
SMILESCc1ccc(C(=O)NCCn2nc(-n3cncn3)ccc2=O)c(C)c1
InChIInChI=1S/C17H18N6O2/c1-12-3-4-14(13(2)9-12)17(25)19-7-8-22-16(24)6-5-15(21-22)23-11-18-10-20-23/h3-6,9-11H,7-8H2,1-2H3,(H,19,25)
InChIKeyWBVSMKIOYAZEDE-UHFFFAOYSA-N
XLogP0.87
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-N-[2-[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]ethyl]benzamide?
The IUPAC name of 2,4-dimethyl-N-[2-[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]ethyl]benzamide (CID 71805259) is 2,4-dimethyl-N-[2-[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]ethyl]benzamide.
What is the SMILES notation for 2,4-dimethyl-N-[2-[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]ethyl]benzamide?
The canonical SMILES for 2,4-dimethyl-N-[2-[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]ethyl]benzamide is Cc1ccc(C(=O)NCCn2nc(-n3cncn3)ccc2=O)c(C)c1.
What is the InChIKey of 2,4-dimethyl-N-[2-[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]ethyl]benzamide?
The InChIKey is WBVSMKIOYAZEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O2/c1-12-3-4-14(13(2)9-12)17(25)19-7-8-22-16(24)6-5-15(21-22)23-11-18-10-20-23/h3-6,9-11H,7-8H2,1-2H3,(H,19,25).
What are the key properties of 2,4-dimethyl-N-[2-[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]ethyl]benzamide?
2,4-dimethyl-N-[2-[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]ethyl]benzamide has a molecular weight of 338.37 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-N-[2-[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]ethyl]benzamide is sourced from PubChem (CID 71805259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).