6-bromo-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-2-oxochromene-3-carboxamide

C22H14BrN5O3 — CID 16872825

IUPAC6-bromo-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-2-oxochromene-3-carboxamide
SMILESCc1nnc2ccc(-c3ccc(NC(=O)c4cc5cc(Br)ccc5oc4=O)cc3)nn12
InChIInChI=1S/C22H14BrN5O3/c1-12-25-26-20-9-7-18(27-28(12)20)13-2-5-16(6-3-13)24-21(29)17-11-14-10-15(23)4-8-19(14)31-22(17)30/h2-11H,1H3,(H,24,29)
InChIKeyBUIMISMOVUGRRV-UHFFFAOYSA-N
MW476.29 g/mol
LogP4.22
Rot. Bonds3

About 6-bromo-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-2-oxochromene-3-carboxamide

6-bromo-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-2-oxochromene-3-carboxamide (PubChem CID 16872825) has the molecular formula C22H14BrN5O3 and a molecular weight of 476.29 g/mol. Its IUPAC name is 6-bromo-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-2-oxochromene-3-carboxamide
PubChem CID16872825
Molecular FormulaC22H14BrN5O3
Molecular Weight476.29 g/mol
Exact Mass475.03
IUPAC Name6-bromo-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-2-oxochromene-3-carboxamide
SMILESCc1nnc2ccc(-c3ccc(NC(=O)c4cc5cc(Br)ccc5oc4=O)cc3)nn12
InChIInChI=1S/C22H14BrN5O3/c1-12-25-26-20-9-7-18(27-28(12)20)13-2-5-16(6-3-13)24-21(29)17-11-14-10-15(23)4-8-19(14)31-22(17)30/h2-11H,1H3,(H,24,29)
InChIKeyBUIMISMOVUGRRV-UHFFFAOYSA-N
XLogP4.22
TPSA102.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.29
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

6-bromo-2-oxo-N-[3-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]chromene-3-carboxamide
CID 16873405
6-bromo-N-(4-bromophenyl)-2-oxochromene-3-carboxamide
CID 1111853
6-bromo-2-oxo-N-phenylchromene-3-carboxamide
CID 747661
6-bromo-N-(4-ethoxyphenyl)-2-oxochromene-3-carboxamide
CID 1363456
N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-2,2-diphenylacetamide
CID 7532343
4-tert-butyl-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 7532390
5-bromo-2-[(6-bromo-2-oxochromene-3-carbonyl)amino]benzoate
CID 6989800
N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]quinoline-2-carboxamide
CID 7532386
6-bromo-N-[4-[(4-nitrophenyl)diazenyl]phenyl]-2-oxochromene-3-carboxamide
CID 21240129
6-bromo-N-(4-iodo-2-methylphenyl)-2-oxochromene-3-carboxamide
CID 19171684
6-bromo-2-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)chromene-3-carboxamide
CID 16645643
3-methylbutyl 4-[(6-bromo-2-oxochromene-3-carbonyl)amino]benzoate
CID 19171830

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-2-oxochromene-3-carboxamide?
The IUPAC name of 6-bromo-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-2-oxochromene-3-carboxamide (CID 16872825) is 6-bromo-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for 6-bromo-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for 6-bromo-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-2-oxochromene-3-carboxamide is Cc1nnc2ccc(-c3ccc(NC(=O)c4cc5cc(Br)ccc5oc4=O)cc3)nn12.
What is the InChIKey of 6-bromo-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-2-oxochromene-3-carboxamide?
The InChIKey is BUIMISMOVUGRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrN5O3/c1-12-25-26-20-9-7-18(27-28(12)20)13-2-5-16(6-3-13)24-21(29)17-11-14-10-15(23)4-8-19(14)31-22(17)30/h2-11H,1H3,(H,24,29).
What are the key properties of 6-bromo-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-2-oxochromene-3-carboxamide?
6-bromo-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-2-oxochromene-3-carboxamide has a molecular weight of 476.29 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 16872825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).