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

C22H18N6O — CID 91909389

IUPAC4-cyano-N-[[6-(3,4-dimethylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]benzamide
SMILESCc1ccc(-c2ccc3nnc(CNC(=O)c4ccc(C#N)cc4)n3n2)cc1C
InChIInChI=1S/C22H18N6O/c1-14-3-6-18(11-15(14)2)19-9-10-20-25-26-21(28(20)27-19)13-24-22(29)17-7-4-16(12-23)5-8-17/h3-11H,13H2,1-2H3,(H,24,29)
InChIKeyBARNJELPEIKPDB-UHFFFAOYSA-N
MW382.43 g/mol
LogP3.21
Rot. Bonds4

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

4-cyano-N-[[6-(3,4-dimethylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]benzamide (PubChem CID 91909389) has the molecular formula C22H18N6O and a molecular weight of 382.43 g/mol. Its IUPAC name is 4-cyano-N-[[6-(3,4-dimethylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[[6-(3,4-dimethylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]benzamide
PubChem CID91909389
Molecular FormulaC22H18N6O
Molecular Weight382.43 g/mol
Exact Mass382.15
IUPAC Name4-cyano-N-[[6-(3,4-dimethylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]benzamide
SMILESCc1ccc(-c2ccc3nnc(CNC(=O)c4ccc(C#N)cc4)n3n2)cc1C
InChIInChI=1S/C22H18N6O/c1-14-3-6-18(11-15(14)2)19-9-10-20-25-26-21(28(20)27-19)13-24-22(29)17-7-4-16(12-23)5-8-17/h3-11H,13H2,1-2H3,(H,24,29)
InChIKeyBARNJELPEIKPDB-UHFFFAOYSA-N
XLogP3.21
TPSA95.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-cyano-N-[[6-(3,4-dimethylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]benzamide with MolForge

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Related Compounds

N-[[6-(3,4-dimethylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]cyclohexanecarboxamide
CID 91893591
N-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3,4-difluorobenzamide
CID 91893450
N-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3-fluoro-4-methoxybenzamide
CID 91893436
N-[2-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]-4-methylbenzamide
CID 52903854
5-methyl-N-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]thiophene-2-carboxamide
CID 91893488
3-bromo-N-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]benzamide
CID 91893453
N-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 91893445
3-cyano-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 121036320
N-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2-phenoxyacetamide
CID 91893499
4-cyano-N-[(4,5-dimethylthiophen-2-yl)methyl]benzamide
CID 65243956
4-cyano-N-[2-(1-methylpyrazol-3-yl)ethyl]benzamide
CID 104627123
4-methyl-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-3-nitrobenzamide
CID 7532387

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[[6-(3,4-dimethylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]benzamide?
The IUPAC name of 4-cyano-N-[[6-(3,4-dimethylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]benzamide (CID 91909389) is 4-cyano-N-[[6-(3,4-dimethylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]benzamide.
What is the SMILES notation for 4-cyano-N-[[6-(3,4-dimethylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]benzamide?
The canonical SMILES for 4-cyano-N-[[6-(3,4-dimethylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]benzamide is Cc1ccc(-c2ccc3nnc(CNC(=O)c4ccc(C#N)cc4)n3n2)cc1C.
What is the InChIKey of 4-cyano-N-[[6-(3,4-dimethylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]benzamide?
The InChIKey is BARNJELPEIKPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O/c1-14-3-6-18(11-15(14)2)19-9-10-20-25-26-21(28(20)27-19)13-24-22(29)17-7-4-16(12-23)5-8-17/h3-11H,13H2,1-2H3,(H,24,29).
What are the key properties of 4-cyano-N-[[6-(3,4-dimethylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]benzamide?
4-cyano-N-[[6-(3,4-dimethylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]benzamide has a molecular weight of 382.43 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[[6-(3,4-dimethylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]benzamide is sourced from PubChem (CID 91909389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).