N-[[6-(3,4-dimethylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]cyclohexanecarboxamide

C21H25N5O — CID 91893591

IUPACN-[[6-(3,4-dimethylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]cyclohexanecarboxamide
SMILESCc1ccc(-c2ccc3nnc(CNC(=O)C4CCCCC4)n3n2)cc1C
InChIInChI=1S/C21H25N5O/c1-14-8-9-17(12-15(14)2)18-10-11-19-23-24-20(26(19)25-18)13-22-21(27)16-6-4-3-5-7-16/h8-12,16H,3-7,13H2,1-2H3,(H,22,27)
InChIKeyKWZVINCQTXMBAI-UHFFFAOYSA-N
MW363.47 g/mol
LogP3.60
Rot. Bonds4

About N-[[6-(3,4-dimethylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]cyclohexanecarboxamide

N-[[6-(3,4-dimethylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]cyclohexanecarboxamide (PubChem CID 91893591) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is N-[[6-(3,4-dimethylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[[6-(3,4-dimethylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]cyclohexanecarboxamide
PubChem CID91893591
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC NameN-[[6-(3,4-dimethylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]cyclohexanecarboxamide
SMILESCc1ccc(-c2ccc3nnc(CNC(=O)C4CCCCC4)n3n2)cc1C
InChIInChI=1S/C21H25N5O/c1-14-8-9-17(12-15(14)2)18-10-11-19-23-24-20(26(19)25-18)13-22-21(27)16-6-4-3-5-7-16/h8-12,16H,3-7,13H2,1-2H3,(H,22,27)
InChIKeyKWZVINCQTXMBAI-UHFFFAOYSA-N
XLogP3.60
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[6-(3,4-dimethylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]cyclohexanecarboxamide?
The IUPAC name of N-[[6-(3,4-dimethylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]cyclohexanecarboxamide (CID 91893591) is N-[[6-(3,4-dimethylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[[6-(3,4-dimethylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]cyclohexanecarboxamide?
The canonical SMILES for N-[[6-(3,4-dimethylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]cyclohexanecarboxamide is Cc1ccc(-c2ccc3nnc(CNC(=O)C4CCCCC4)n3n2)cc1C.
What is the InChIKey of N-[[6-(3,4-dimethylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]cyclohexanecarboxamide?
The InChIKey is KWZVINCQTXMBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O/c1-14-8-9-17(12-15(14)2)18-10-11-19-23-24-20(26(19)25-18)13-22-21(27)16-6-4-3-5-7-16/h8-12,16H,3-7,13H2,1-2H3,(H,22,27).
What are the key properties of N-[[6-(3,4-dimethylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]cyclohexanecarboxamide?
N-[[6-(3,4-dimethylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]cyclohexanecarboxamide has a molecular weight of 363.47 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(3,4-dimethylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]cyclohexanecarboxamide is sourced from PubChem (CID 91893591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).