4-chloro-1-(4-methylphenyl)-6H-triazolo[4,5-d]pyridazin-7-one

C11H8ClN5O — CID 10753912

IUPAC4-chloro-1-(4-methylphenyl)-6H-triazolo[4,5-d]pyridazin-7-one
SMILESCc1ccc(-n2nnc3c(Cl)n[nH]c(=O)c32)cc1
InChIInChI=1S/C11H8ClN5O/c1-6-2-4-7(5-3-6)17-9-8(13-16-17)10(12)14-15-11(9)18/h2-5H,1H3,(H,15,18)
InChIKeyCTZDBWUOTYDIPX-UHFFFAOYSA-N
MW261.67 g/mol
LogP1.47
Rot. Bonds1

About 4-chloro-1-(4-methylphenyl)-6H-triazolo[4,5-d]pyridazin-7-one

4-chloro-1-(4-methylphenyl)-6H-triazolo[4,5-d]pyridazin-7-one (PubChem CID 10753912) has the molecular formula C11H8ClN5O and a molecular weight of 261.67 g/mol. Its IUPAC name is 4-chloro-1-(4-methylphenyl)-6H-triazolo[4,5-d]pyridazin-7-one.

Molecular Properties

Compound Name4-chloro-1-(4-methylphenyl)-6H-triazolo[4,5-d]pyridazin-7-one
PubChem CID10753912
Molecular FormulaC11H8ClN5O
Molecular Weight261.67 g/mol
Exact Mass261.04
IUPAC Name4-chloro-1-(4-methylphenyl)-6H-triazolo[4,5-d]pyridazin-7-one
SMILESCc1ccc(-n2nnc3c(Cl)n[nH]c(=O)c32)cc1
InChIInChI=1S/C11H8ClN5O/c1-6-2-4-7(5-3-6)17-9-8(13-16-17)10(12)14-15-11(9)18/h2-5H,1H3,(H,15,18)
InChIKeyCTZDBWUOTYDIPX-UHFFFAOYSA-N
XLogP1.47
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.67
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-hydrazinyl-1-(4-methylphenyl)-6H-triazolo[4,5-d]pyridazin-7-one
CID 10611150
5-amino-3-(4-chlorophenyl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135400697
4-(4,7-dioxo-5,6-dihydrotriazolo[4,5-d]pyridazin-3-yl)benzoic acid
CID 135420612
5-(4-chlorophenyl)-1-(4-methylphenyl)triazole-4-carbaldehyde
CID 82199167
4-chloro-1-(4-chlorophenyl)-5-methyltriazole
CID 177125096
5-(2-hydroxyethyl)-2-(4-methylphenyl)-4H-1,2,4-triazol-3-one
CID 136999531
3-(3-chlorophenyl)-6-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 20869665
4-(chloromethyl)-5-(4-chlorophenyl)-1-(4-methylphenyl)triazole
CID 56769724
3-(4-methylphenyl)-5-propan-2-yltriazole-4-carbaldehyde
CID 105486843
4-(chloromethyl)-5-(4-fluorophenyl)-1-(4-methylphenyl)triazole
CID 56769745
5-methyl-1-(4-methylphenyl)-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]triazole-4-carboxamide;hydrate
CID 139052371
N-(4-fluorophenyl)-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 2150259

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(4-methylphenyl)-6H-triazolo[4,5-d]pyridazin-7-one?
The IUPAC name of 4-chloro-1-(4-methylphenyl)-6H-triazolo[4,5-d]pyridazin-7-one (CID 10753912) is 4-chloro-1-(4-methylphenyl)-6H-triazolo[4,5-d]pyridazin-7-one.
What is the SMILES notation for 4-chloro-1-(4-methylphenyl)-6H-triazolo[4,5-d]pyridazin-7-one?
The canonical SMILES for 4-chloro-1-(4-methylphenyl)-6H-triazolo[4,5-d]pyridazin-7-one is Cc1ccc(-n2nnc3c(Cl)n[nH]c(=O)c32)cc1.
What is the InChIKey of 4-chloro-1-(4-methylphenyl)-6H-triazolo[4,5-d]pyridazin-7-one?
The InChIKey is CTZDBWUOTYDIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN5O/c1-6-2-4-7(5-3-6)17-9-8(13-16-17)10(12)14-15-11(9)18/h2-5H,1H3,(H,15,18).
What are the key properties of 4-chloro-1-(4-methylphenyl)-6H-triazolo[4,5-d]pyridazin-7-one?
4-chloro-1-(4-methylphenyl)-6H-triazolo[4,5-d]pyridazin-7-one has a molecular weight of 261.67 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(4-methylphenyl)-6H-triazolo[4,5-d]pyridazin-7-one is sourced from PubChem (CID 10753912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).