7,8-bis(4-chlorophenyl)-2-(2-hydroxyhexyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one

C23H22Cl2N4O2 — CID 69198040

IUPAC7,8-bis(4-chlorophenyl)-2-(2-hydroxyhexyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCCCCC(O)Cn1nc2c(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)cnn2c1=O
InChIInChI=1S/C23H22Cl2N4O2/c1-2-3-4-19(30)14-28-23(31)29-22(27-28)21(16-7-11-18(25)12-8-16)20(13-26-29)15-5-9-17(24)10-6-15/h5-13,19,30H,2-4,14H2,1H3
InChIKeyDYAYVPGEINPKPG-UHFFFAOYSA-N
MW457.36 g/mol
LogP5.08
Rot. Bonds7

About 7,8-bis(4-chlorophenyl)-2-(2-hydroxyhexyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one

7,8-bis(4-chlorophenyl)-2-(2-hydroxyhexyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 69198040) has the molecular formula C23H22Cl2N4O2 and a molecular weight of 457.36 g/mol. Its IUPAC name is 7,8-bis(4-chlorophenyl)-2-(2-hydroxyhexyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name7,8-bis(4-chlorophenyl)-2-(2-hydroxyhexyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID69198040
Molecular FormulaC23H22Cl2N4O2
Molecular Weight457.36 g/mol
Exact Mass456.11
IUPAC Name7,8-bis(4-chlorophenyl)-2-(2-hydroxyhexyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCCCCC(O)Cn1nc2c(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)cnn2c1=O
InChIInChI=1S/C23H22Cl2N4O2/c1-2-3-4-19(30)14-28-23(31)29-22(27-28)21(16-7-11-18(25)12-8-16)20(13-26-29)15-5-9-17(24)10-6-15/h5-13,19,30H,2-4,14H2,1H3
InChIKeyDYAYVPGEINPKPG-UHFFFAOYSA-N
XLogP5.08
TPSA72.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.36
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7,8-bis(4-chlorophenyl)-2-(2-hydroxyhexyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 7,8-bis(4-chlorophenyl)-2-(2-hydroxyhexyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 69198040) is 7,8-bis(4-chlorophenyl)-2-(2-hydroxyhexyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 7,8-bis(4-chlorophenyl)-2-(2-hydroxyhexyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 7,8-bis(4-chlorophenyl)-2-(2-hydroxyhexyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one is CCCCC(O)Cn1nc2c(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)cnn2c1=O.
What is the InChIKey of 7,8-bis(4-chlorophenyl)-2-(2-hydroxyhexyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is DYAYVPGEINPKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N4O2/c1-2-3-4-19(30)14-28-23(31)29-22(27-28)21(16-7-11-18(25)12-8-16)20(13-26-29)15-5-9-17(24)10-6-15/h5-13,19,30H,2-4,14H2,1H3.
What are the key properties of 7,8-bis(4-chlorophenyl)-2-(2-hydroxyhexyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
7,8-bis(4-chlorophenyl)-2-(2-hydroxyhexyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 457.36 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-bis(4-chlorophenyl)-2-(2-hydroxyhexyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 69198040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).