1-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[2-(dimethylamino)ethyl]piperidine-4-carboxamide

C21H26ClN7O — CID 50783402

IUPAC1-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[2-(dimethylamino)ethyl]piperidine-4-carboxamide
SMILESCN(C)CCNC(=O)C1CCN(c2ccc3nnc(-c4ccccc4Cl)n3n2)CC1
InChIInChI=1S/C21H26ClN7O/c1-27(2)14-11-23-21(30)15-9-12-28(13-10-15)19-8-7-18-24-25-20(29(18)26-19)16-5-3-4-6-17(16)22/h3-8,15H,9-14H2,1-2H3,(H,23,30)
InChIKeyXOIRVDWNGZBXIA-UHFFFAOYSA-N
MW427.94 g/mol
LogP2.34
Rot. Bonds6

About 1-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[2-(dimethylamino)ethyl]piperidine-4-carboxamide

1-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[2-(dimethylamino)ethyl]piperidine-4-carboxamide (PubChem CID 50783402) has the molecular formula C21H26ClN7O and a molecular weight of 427.94 g/mol. Its IUPAC name is 1-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[2-(dimethylamino)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[2-(dimethylamino)ethyl]piperidine-4-carboxamide
PubChem CID50783402
Molecular FormulaC21H26ClN7O
Molecular Weight427.94 g/mol
Exact Mass427.19
IUPAC Name1-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[2-(dimethylamino)ethyl]piperidine-4-carboxamide
SMILESCN(C)CCNC(=O)C1CCN(c2ccc3nnc(-c4ccccc4Cl)n3n2)CC1
InChIInChI=1S/C21H26ClN7O/c1-27(2)14-11-23-21(30)15-9-12-28(13-10-15)19-8-7-18-24-25-20(29(18)26-19)16-5-3-4-6-17(16)22/h3-8,15H,9-14H2,1-2H3,(H,23,30)
InChIKeyXOIRVDWNGZBXIA-UHFFFAOYSA-N
XLogP2.34
TPSA78.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.94
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[2-(dimethylamino)ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[2-(dimethylamino)ethyl]piperidine-4-carboxamide (CID 50783402) is 1-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[2-(dimethylamino)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[2-(dimethylamino)ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[2-(dimethylamino)ethyl]piperidine-4-carboxamide is CN(C)CCNC(=O)C1CCN(c2ccc3nnc(-c4ccccc4Cl)n3n2)CC1.
What is the InChIKey of 1-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[2-(dimethylamino)ethyl]piperidine-4-carboxamide?
The InChIKey is XOIRVDWNGZBXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN7O/c1-27(2)14-11-23-21(30)15-9-12-28(13-10-15)19-8-7-18-24-25-20(29(18)26-19)16-5-3-4-6-17(16)22/h3-8,15H,9-14H2,1-2H3,(H,23,30).
What are the key properties of 1-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[2-(dimethylamino)ethyl]piperidine-4-carboxamide?
1-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[2-(dimethylamino)ethyl]piperidine-4-carboxamide has a molecular weight of 427.94 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[2-(dimethylamino)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 50783402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).