1-[(2,4-dichlorophenyl)methyl]-7-ethyl-6-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-one

C15H15Cl2N4O+ — CID 6414500

IUPAC1-[(2,4-dichlorophenyl)methyl]-7-ethyl-6-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-one
SMILESCCc1c(C)[nH][n+]2cnn(Cc3ccc(Cl)cc3Cl)c2c1=O
InChIInChI=1S/C15H14Cl2N4O/c1-3-12-9(2)19-21-8-18-20(15(21)14(12)22)7-10-4-5-11(16)6-13(10)17/h4-6,8H,3,7H2,1-2H3/p+1
InChIKeyQHIUKNXHLSHXRY-UHFFFAOYSA-O
MW338.22 g/mol
LogP2.54
Rot. Bonds3

About 1-[(2,4-dichlorophenyl)methyl]-7-ethyl-6-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-one

1-[(2,4-dichlorophenyl)methyl]-7-ethyl-6-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-one (PubChem CID 6414500) has the molecular formula C15H15Cl2N4O+ and a molecular weight of 338.22 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]-7-ethyl-6-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-one.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methyl]-7-ethyl-6-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-one
PubChem CID6414500
Molecular FormulaC15H15Cl2N4O+
Molecular Weight338.22 g/mol
Exact Mass337.06
IUPAC Name1-[(2,4-dichlorophenyl)methyl]-7-ethyl-6-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-one
SMILESCCc1c(C)[nH][n+]2cnn(Cc3ccc(Cl)cc3Cl)c2c1=O
InChIInChI=1S/C15H14Cl2N4O/c1-3-12-9(2)19-21-8-18-20(15(21)14(12)22)7-10-4-5-11(16)6-13(10)17/h4-6,8H,3,7H2,1-2H3/p+1
InChIKeyQHIUKNXHLSHXRY-UHFFFAOYSA-O
XLogP2.54
TPSA54.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.22
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[1-[(2,4-dichlorophenyl)methyl]-3,5-diethylpyrazol-4-yl]methanol
CID 82697288
4-[(2,4-dichlorophenyl)methyl]-3-methyl-1H-1,2,4-triazol-5-one
CID 50982347
1-benzyl-6-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-one
CID 2244491
2-[(2,4-dichlorophenyl)methyl]-5-methyl-1H-pyrazol-3-one
CID 170923995
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide
CID 19337383
[1-[(2,4-dichlorophenyl)methyl]-5-ethyltriazol-4-yl]methanamine
CID 82203709
5-(cyclobutylamino)-2-[(2,4-dichlorophenyl)methyl]pyridazin-3-one
CID 103220558
4-[(2,4-dichlorophenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one
CID 11717473
1-(3-chlorophenyl)-6-[(2,4-dichlorophenyl)methyl]-4-methylpyrazolo[4,5-d]pyridazin-7-one
CID 16846366
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-ethylbutanamide
CID 19337125
4-[(2,4-dichlorophenyl)methyl]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 5295802
1-[(2,4-dichlorophenyl)methyl]piperidine-2,6-dione
CID 94697420

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-7-ethyl-6-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-one?
The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-7-ethyl-6-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-one (CID 6414500) is 1-[(2,4-dichlorophenyl)methyl]-7-ethyl-6-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-one.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methyl]-7-ethyl-6-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-one?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]-7-ethyl-6-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-one is CCc1c(C)[nH][n+]2cnn(Cc3ccc(Cl)cc3Cl)c2c1=O.
What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]-7-ethyl-6-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-one?
The InChIKey is QHIUKNXHLSHXRY-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H14Cl2N4O/c1-3-12-9(2)19-21-8-18-20(15(21)14(12)22)7-10-4-5-11(16)6-13(10)17/h4-6,8H,3,7H2,1-2H3/p+1.
What are the key properties of 1-[(2,4-dichlorophenyl)methyl]-7-ethyl-6-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-one?
1-[(2,4-dichlorophenyl)methyl]-7-ethyl-6-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-one has a molecular weight of 338.22 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)methyl]-7-ethyl-6-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-one is sourced from PubChem (CID 6414500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).