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

C19H13BrClN5O — CID 91893453

IUPAC3-bromo-N-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]benzamide
SMILESO=C(NCc1nnc2ccc(-c3ccc(Cl)cc3)nn12)c1cccc(Br)c1
InChIInChI=1S/C19H13BrClN5O/c20-14-3-1-2-13(10-14)19(27)22-11-18-24-23-17-9-8-16(25-26(17)18)12-4-6-15(21)7-5-12/h1-10H,11H2,(H,22,27)
InChIKeyZWLDTJOYENOJQF-UHFFFAOYSA-N
MW442.70 g/mol
LogP4.14
Rot. Bonds4

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

3-bromo-N-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]benzamide (PubChem CID 91893453) has the molecular formula C19H13BrClN5O and a molecular weight of 442.70 g/mol. Its IUPAC name is 3-bromo-N-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]benzamide
PubChem CID91893453
Molecular FormulaC19H13BrClN5O
Molecular Weight442.70 g/mol
Exact Mass441.00
IUPAC Name3-bromo-N-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]benzamide
SMILESO=C(NCc1nnc2ccc(-c3ccc(Cl)cc3)nn12)c1cccc(Br)c1
InChIInChI=1S/C19H13BrClN5O/c20-14-3-1-2-13(10-14)19(27)22-11-18-24-23-17-9-8-16(25-26(17)18)12-4-6-15(21)7-5-12/h1-10H,11H2,(H,22,27)
InChIKeyZWLDTJOYENOJQF-UHFFFAOYSA-N
XLogP4.14
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.70
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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]-1,3-benzodioxole-5-carboxamide
CID 91893445
N-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3-fluoro-4-methoxybenzamide
CID 91893436
2-(3-chlorophenyl)-N-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]acetamide
CID 91893423
2-methoxy-N-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]benzamide
CID 91893525
3-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide
CID 25239428
5-methyl-N-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]thiophene-2-carboxamide
CID 91893488
4-cyano-N-[[6-(3,4-dimethylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]benzamide
CID 91909389
N-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-1H-indole-2-carboxamide
CID 91893399
N-[(6-ethoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-3H-benzimidazole-5-carboxamide
CID 91819041
N-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2-phenoxyacetamide
CID 91893499
3-bromo-N-[[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]methyl]benzamide
CID 17008080

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]benzamide?
The IUPAC name of 3-bromo-N-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]benzamide (CID 91893453) is 3-bromo-N-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]benzamide.
What is the SMILES notation for 3-bromo-N-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]benzamide?
The canonical SMILES for 3-bromo-N-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]benzamide is O=C(NCc1nnc2ccc(-c3ccc(Cl)cc3)nn12)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]benzamide?
The InChIKey is ZWLDTJOYENOJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrClN5O/c20-14-3-1-2-13(10-14)19(27)22-11-18-24-23-17-9-8-16(25-26(17)18)12-4-6-15(21)7-5-12/h1-10H,11H2,(H,22,27).
What are the key properties of 3-bromo-N-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]benzamide?
3-bromo-N-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]benzamide has a molecular weight of 442.70 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]benzamide is sourced from PubChem (CID 91893453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).