6-(2-chlorophenyl)-7-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine-3-carbaldehyde;N,N-dimethylpropan-1-amine;ethane;pentane

C30H41Cl2N5O — CID 143380067

IUPAC6-(2-chlorophenyl)-7-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine-3-carbaldehyde;N,N-dimethylpropan-1-amine;ethane;pentane
SMILESCC.CCCCC.CCCN(C)C.O=Cc1nnc2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nn12
InChIInChI=1S/C18H10Cl2N4O.C5H13N.C5H12.C2H6/c19-12-7-5-11(6-8-12)14-9-16-21-22-17(10-25)24(16)23-18(14)13-3-1-2-4-15(13)20;1-4-5-6(2)3;1-3-5-4-2;1-2/h1-10H;4-5H2,1-3H3;3-5H2,1-2H3;1-2H3
InChIKeyBVLFZLWKZDXWMK-UHFFFAOYSA-N
MW558.60 g/mol
LogP8.76
Rot. Bonds7

About 6-(2-chlorophenyl)-7-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine-3-carbaldehyde;N,N-dimethylpropan-1-amine;ethane;pentane

6-(2-chlorophenyl)-7-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine-3-carbaldehyde;N,N-dimethylpropan-1-amine;ethane;pentane (PubChem CID 143380067) has the molecular formula C30H41Cl2N5O and a molecular weight of 558.60 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-7-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine-3-carbaldehyde;N,N-dimethylpropan-1-amine;ethane;pentane.

Molecular Properties

Compound Name6-(2-chlorophenyl)-7-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine-3-carbaldehyde;N,N-dimethylpropan-1-amine;ethane;pentane
PubChem CID143380067
Molecular FormulaC30H41Cl2N5O
Molecular Weight558.60 g/mol
Exact Mass557.27
IUPAC Name6-(2-chlorophenyl)-7-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine-3-carbaldehyde;N,N-dimethylpropan-1-amine;ethane;pentane
SMILESCC.CCCCC.CCCN(C)C.O=Cc1nnc2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nn12
InChIInChI=1S/C18H10Cl2N4O.C5H13N.C5H12.C2H6/c19-12-7-5-11(6-8-12)14-9-16-21-22-17(10-25)24(16)23-18(14)13-3-1-2-4-15(13)20;1-4-5-6(2)3;1-3-5-4-2;1-2/h1-10H;4-5H2,1-3H3;3-5H2,1-2H3;1-2H3
InChIKeyBVLFZLWKZDXWMK-UHFFFAOYSA-N
XLogP8.76
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.60
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(2-chlorophenyl)-7-(4-chlorophenyl)-3-(oxan-4-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazine;ethane
CID 143380032
[3-[6-(2-chlorophenyl)-7-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,1-difluoro-2-methylpropyl]phosphane;ethane
CID 143380078
6-(2-chlorophenyl)-7-(4-chlorophenyl)-2-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 69222506
(4-benzylpiperidin-1-yl)-[6-(2-chlorophenyl)-7-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methanone
CID 11993597
[6-(2-chlorophenyl)-7-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone
CID 11992152
6-(2-chlorophenyl)-7-(4-chlorophenyl)-N-cyclohexyl-[1,2,4]triazolo[4,3-b]pyridazine-3-carboxamide
CID 11993502
5-(2-chlorophenyl)-2-[2-(dimethylamino)ethoxy]benzaldehyde
CID 87737077
6-(2-chlorophenyl)-7-(4-chlorophenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridine
CID 143380056
3-[[7-[3-(2-amino-2-oxoethyl)azetidin-1-yl]-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]propanamide
CID 169148025
6-(2-chlorophenyl)-7-(4-chlorophenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 15603530
1-[5-chloro-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-ethoxypiperidine-4-carboxamide
CID 169148084
3-[[7-[(3R)-3-(2-amino-2-oxoethyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]propanamide
CID 169147952

Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)-7-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine-3-carbaldehyde;N,N-dimethylpropan-1-amine;ethane;pentane?
The IUPAC name of 6-(2-chlorophenyl)-7-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine-3-carbaldehyde;N,N-dimethylpropan-1-amine;ethane;pentane (CID 143380067) is 6-(2-chlorophenyl)-7-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine-3-carbaldehyde;N,N-dimethylpropan-1-amine;ethane;pentane.
What is the SMILES notation for 6-(2-chlorophenyl)-7-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine-3-carbaldehyde;N,N-dimethylpropan-1-amine;ethane;pentane?
The canonical SMILES for 6-(2-chlorophenyl)-7-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine-3-carbaldehyde;N,N-dimethylpropan-1-amine;ethane;pentane is CC.CCCCC.CCCN(C)C.O=Cc1nnc2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nn12.
What is the InChIKey of 6-(2-chlorophenyl)-7-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine-3-carbaldehyde;N,N-dimethylpropan-1-amine;ethane;pentane?
The InChIKey is BVLFZLWKZDXWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Cl2N4O.C5H13N.C5H12.C2H6/c19-12-7-5-11(6-8-12)14-9-16-21-22-17(10-25)24(16)23-18(14)13-3-1-2-4-15(13)20;1-4-5-6(2)3;1-3-5-4-2;1-2/h1-10H;4-5H2,1-3H3;3-5H2,1-2H3;1-2H3.
What are the key properties of 6-(2-chlorophenyl)-7-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine-3-carbaldehyde;N,N-dimethylpropan-1-amine;ethane;pentane?
6-(2-chlorophenyl)-7-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine-3-carbaldehyde;N,N-dimethylpropan-1-amine;ethane;pentane has a molecular weight of 558.60 g/mol, XLogP of 8.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorophenyl)-7-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine-3-carbaldehyde;N,N-dimethylpropan-1-amine;ethane;pentane is sourced from PubChem (CID 143380067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).