N-(3-bromo-4-methylphenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide

C18H19BrN6O — CID 55579434

IUPACN-(3-bromo-4-methylphenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
SMILESCc1ccc(NC(=O)C2CCN(c3ccc4nncn4n3)CC2)cc1Br
InChIInChI=1S/C18H19BrN6O/c1-12-2-3-14(10-15(12)19)21-18(26)13-6-8-24(9-7-13)17-5-4-16-22-20-11-25(16)23-17/h2-5,10-11,13H,6-9H2,1H3,(H,21,26)
InChIKeyXGPIBWKWJJQFIW-UHFFFAOYSA-N
MW415.30 g/mol
LogP3.05
Rot. Bonds3

About N-(3-bromo-4-methylphenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide

N-(3-bromo-4-methylphenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide (PubChem CID 55579434) has the molecular formula C18H19BrN6O and a molecular weight of 415.30 g/mol. Its IUPAC name is N-(3-bromo-4-methylphenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-bromo-4-methylphenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
PubChem CID55579434
Molecular FormulaC18H19BrN6O
Molecular Weight415.30 g/mol
Exact Mass414.08
IUPAC NameN-(3-bromo-4-methylphenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
SMILESCc1ccc(NC(=O)C2CCN(c3ccc4nncn4n3)CC2)cc1Br
InChIInChI=1S/C18H19BrN6O/c1-12-2-3-14(10-15(12)19)21-18(26)13-6-8-24(9-7-13)17-5-4-16-22-20-11-25(16)23-17/h2-5,10-11,13H,6-9H2,1H3,(H,21,26)
InChIKeyXGPIBWKWJJQFIW-UHFFFAOYSA-N
XLogP3.05
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.30
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-methylphenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 35439068
N-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 29132243
N-(4-butylphenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 35439976
N'-(2-methylbenzoyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carbohydrazide
CID 43057127
N-(3-chloro-2-methylphenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 134022752
N-(2-cyclohexyl-3H-benzimidazol-5-yl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 155949532
(2R)-3-methyl-2-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]butanoic acid
CID 119369237
N-(4-cyclopropyl-1,3-thiazol-2-yl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 32869701
N-(2-ethylsulfonylphenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 55613145
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 29138973
N-(3-cyanothiophen-2-yl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 86925304
N-(3-bromo-4-methylphenyl)-1-(cyclobutanecarbonyl)piperidine-4-carboxamide
CID 113007435

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-methylphenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide?
The IUPAC name of N-(3-bromo-4-methylphenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide (CID 55579434) is N-(3-bromo-4-methylphenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-(3-bromo-4-methylphenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide?
The canonical SMILES for N-(3-bromo-4-methylphenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide is Cc1ccc(NC(=O)C2CCN(c3ccc4nncn4n3)CC2)cc1Br.
What is the InChIKey of N-(3-bromo-4-methylphenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide?
The InChIKey is XGPIBWKWJJQFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN6O/c1-12-2-3-14(10-15(12)19)21-18(26)13-6-8-24(9-7-13)17-5-4-16-22-20-11-25(16)23-17/h2-5,10-11,13H,6-9H2,1H3,(H,21,26).
What are the key properties of N-(3-bromo-4-methylphenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide?
N-(3-bromo-4-methylphenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide has a molecular weight of 415.30 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-methylphenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide is sourced from PubChem (CID 55579434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).