3-amino-6-bromo-N-[[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]pyrazine-2-carboxamide

C17H13BrClN9O — CID 143648753

IUPAC3-amino-6-bromo-N-[[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]pyrazine-2-carboxamide
SMILESNc1ncc(Br)nc1C(=O)NCc1nnc2ccc(Nc3cccc(Cl)c3)nn12
InChIInChI=1S/C17H13BrClN9O/c18-11-7-21-16(20)15(24-11)17(29)22-8-14-26-25-13-5-4-12(27-28(13)14)23-10-3-1-2-9(19)6-10/h1-7H,8H2,(H2,20,21)(H,22,29)(H,23,27)
InChIKeyZFOVSVIILJZKCE-UHFFFAOYSA-N
MW474.71 g/mol
LogP2.59
Rot. Bonds5

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

3-amino-6-bromo-N-[[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]pyrazine-2-carboxamide (PubChem CID 143648753) has the molecular formula C17H13BrClN9O and a molecular weight of 474.71 g/mol. Its IUPAC name is 3-amino-6-bromo-N-[[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-bromo-N-[[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]pyrazine-2-carboxamide
PubChem CID143648753
Molecular FormulaC17H13BrClN9O
Molecular Weight474.71 g/mol
Exact Mass473.01
IUPAC Name3-amino-6-bromo-N-[[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]pyrazine-2-carboxamide
SMILESNc1ncc(Br)nc1C(=O)NCc1nnc2ccc(Nc3cccc(Cl)c3)nn12
InChIInChI=1S/C17H13BrClN9O/c18-11-7-21-16(20)15(24-11)17(29)22-8-14-26-25-13-5-4-12(27-28(13)14)23-10-3-1-2-9(19)6-10/h1-7H,8H2,(H2,20,21)(H,22,29)(H,23,27)
InChIKeyZFOVSVIILJZKCE-UHFFFAOYSA-N
XLogP2.59
TPSA136.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.71
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

3-amino-N-[[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-6-ethylpyrazine-2-carboxamide
CID 143648787
3-amino-N-[[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-6-pyridin-3-ylpyrazine-2-carboxamide
CID 143648778
2-[[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]benzamide
CID 59339177
3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(3,3-dimethylbut-1-ynyl)pyrazine-2-carboxamide
CID 24829565
3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(2-pyridin-2-ylethynyl)pyrazine-2-carboxamide
CID 24829731
3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)pyrazine-2-carboxamide
CID 24829732
N-(3-chlorophenyl)-3-(pyrrolo[2,3-b]pyridin-1-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 59338915
N-(3-chlorophenyl)-3-(pyridin-2-yloxymethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 59339046
N-(3-chlorophenyl)-3-[(6-methyl-3-pyridinyl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 59339297
N-(3-chlorophenyl)-3-[(3,4-dimethoxyanilino)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 59339061
N-(3-chlorophenyl)-3-(indol-1-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 59339296
N-(3-chlorophenyl)-3-[(4-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 59339250

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-bromo-N-[[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-bromo-N-[[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]pyrazine-2-carboxamide (CID 143648753) is 3-amino-6-bromo-N-[[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-bromo-N-[[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-bromo-N-[[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]pyrazine-2-carboxamide is Nc1ncc(Br)nc1C(=O)NCc1nnc2ccc(Nc3cccc(Cl)c3)nn12.
What is the InChIKey of 3-amino-6-bromo-N-[[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]pyrazine-2-carboxamide?
The InChIKey is ZFOVSVIILJZKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrClN9O/c18-11-7-21-16(20)15(24-11)17(29)22-8-14-26-25-13-5-4-12(27-28(13)14)23-10-3-1-2-9(19)6-10/h1-7H,8H2,(H2,20,21)(H,22,29)(H,23,27).
What are the key properties of 3-amino-6-bromo-N-[[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]pyrazine-2-carboxamide?
3-amino-6-bromo-N-[[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]pyrazine-2-carboxamide has a molecular weight of 474.71 g/mol, XLogP of 2.59, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-bromo-N-[[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]pyrazine-2-carboxamide is sourced from PubChem (CID 143648753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).