2,4-dimethoxy-N-[4-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide

C25H20N6O3 — CID 16873063

IUPAC2,4-dimethoxy-N-[4-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(-c3ccc4nnc(-c5ccccn5)n4n3)cc2)c(OC)c1
InChIInChI=1S/C25H20N6O3/c1-33-18-10-11-19(22(15-18)34-2)25(32)27-17-8-6-16(7-9-17)20-12-13-23-28-29-24(31(23)30-20)21-5-3-4-14-26-21/h3-15H,1-2H3,(H,27,32)
InChIKeyKRPSVVMWPCOGHK-UHFFFAOYSA-N
MW452.47 g/mol
LogP4.12
Rot. Bonds6

About 2,4-dimethoxy-N-[4-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide

2,4-dimethoxy-N-[4-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide (PubChem CID 16873063) has the molecular formula C25H20N6O3 and a molecular weight of 452.47 g/mol. Its IUPAC name is 2,4-dimethoxy-N-[4-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide.

Molecular Properties

Compound Name2,4-dimethoxy-N-[4-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
PubChem CID16873063
Molecular FormulaC25H20N6O3
Molecular Weight452.47 g/mol
Exact Mass452.16
IUPAC Name2,4-dimethoxy-N-[4-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(-c3ccc4nnc(-c5ccccn5)n4n3)cc2)c(OC)c1
InChIInChI=1S/C25H20N6O3/c1-33-18-10-11-19(22(15-18)34-2)25(32)27-17-8-6-16(7-9-17)20-12-13-23-28-29-24(31(23)30-20)21-5-3-4-14-26-21/h3-15H,1-2H3,(H,27,32)
InChIKeyKRPSVVMWPCOGHK-UHFFFAOYSA-N
XLogP4.12
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethoxy-N-[4-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide?
The IUPAC name of 2,4-dimethoxy-N-[4-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide (CID 16873063) is 2,4-dimethoxy-N-[4-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide.
What is the SMILES notation for 2,4-dimethoxy-N-[4-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide?
The canonical SMILES for 2,4-dimethoxy-N-[4-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide is COc1ccc(C(=O)Nc2ccc(-c3ccc4nnc(-c5ccccn5)n4n3)cc2)c(OC)c1.
What is the InChIKey of 2,4-dimethoxy-N-[4-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide?
The InChIKey is KRPSVVMWPCOGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O3/c1-33-18-10-11-19(22(15-18)34-2)25(32)27-17-8-6-16(7-9-17)20-12-13-23-28-29-24(31(23)30-20)21-5-3-4-14-26-21/h3-15H,1-2H3,(H,27,32).
What are the key properties of 2,4-dimethoxy-N-[4-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide?
2,4-dimethoxy-N-[4-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide has a molecular weight of 452.47 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethoxy-N-[4-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide is sourced from PubChem (CID 16873063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).