2-(3,4-dimethoxyphenyl)-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide

C22H21N5O3 — CID 7217843

IUPAC2-(3,4-dimethoxyphenyl)-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide
SMILESCOc1ccc(CC(=O)Nc2ccc(-c3ccc4nnc(C)n4n3)cc2)cc1OC
InChIInChI=1S/C22H21N5O3/c1-14-24-25-21-11-9-18(26-27(14)21)16-5-7-17(8-6-16)23-22(28)13-15-4-10-19(29-2)20(12-15)30-3/h4-12H,13H2,1-3H3,(H,23,28)
InChIKeyHGZCQJXDJZXNIU-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.30
Rot. Bonds6

About 2-(3,4-dimethoxyphenyl)-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide

2-(3,4-dimethoxyphenyl)-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide (PubChem CID 7217843) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide
PubChem CID7217843
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name2-(3,4-dimethoxyphenyl)-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide
SMILESCOc1ccc(CC(=O)Nc2ccc(-c3ccc4nnc(C)n4n3)cc2)cc1OC
InChIInChI=1S/C22H21N5O3/c1-14-24-25-21-11-9-18(26-27(14)21)16-5-7-17(8-6-16)23-22(28)13-15-4-10-19(29-2)20(12-15)30-3/h4-12H,13H2,1-3H3,(H,23,28)
InChIKeyHGZCQJXDJZXNIU-UHFFFAOYSA-N
XLogP3.30
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide (CID 7217843) is 2-(3,4-dimethoxyphenyl)-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide is COc1ccc(CC(=O)Nc2ccc(-c3ccc4nnc(C)n4n3)cc2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide?
The InChIKey is HGZCQJXDJZXNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-14-24-25-21-11-9-18(26-27(14)21)16-5-7-17(8-6-16)23-22(28)13-15-4-10-19(29-2)20(12-15)30-3/h4-12H,13H2,1-3H3,(H,23,28).
What are the key properties of 2-(3,4-dimethoxyphenyl)-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide?
2-(3,4-dimethoxyphenyl)-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide has a molecular weight of 403.44 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide is sourced from PubChem (CID 7217843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).