7-(4-chlorophenyl)-8-(1,4-diazepan-1-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one

C24H22ClF3N6O — CID 59716629

IUPAC7-(4-chlorophenyl)-8-(1,4-diazepan-1-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESO=c1n(Cc2ccc(C(F)(F)F)cc2)nc2c(N3CCCNCC3)c(-c3ccc(Cl)cc3)cnn12
InChIInChI=1S/C24H22ClF3N6O/c25-19-8-4-17(5-9-19)20-14-30-34-22(21(20)32-12-1-10-29-11-13-32)31-33(23(34)35)15-16-2-6-18(7-3-16)24(26,27)28/h2-9,14,29H,1,10-13,15H2
InChIKeyCMAFPLOVIXHMSS-UHFFFAOYSA-N
MW502.93 g/mol
LogP4.08
Rot. Bonds4

About 7-(4-chlorophenyl)-8-(1,4-diazepan-1-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one

7-(4-chlorophenyl)-8-(1,4-diazepan-1-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 59716629) has the molecular formula C24H22ClF3N6O and a molecular weight of 502.93 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-8-(1,4-diazepan-1-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name7-(4-chlorophenyl)-8-(1,4-diazepan-1-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID59716629
Molecular FormulaC24H22ClF3N6O
Molecular Weight502.93 g/mol
Exact Mass502.15
IUPAC Name7-(4-chlorophenyl)-8-(1,4-diazepan-1-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESO=c1n(Cc2ccc(C(F)(F)F)cc2)nc2c(N3CCCNCC3)c(-c3ccc(Cl)cc3)cnn12
InChIInChI=1S/C24H22ClF3N6O/c25-19-8-4-17(5-9-19)20-14-30-34-22(21(20)32-12-1-10-29-11-13-32)31-33(23(34)35)15-16-2-6-18(7-3-16)24(26,27)28/h2-9,14,29H,1,10-13,15H2
InChIKeyCMAFPLOVIXHMSS-UHFFFAOYSA-N
XLogP4.08
TPSA67.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.93
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-(4-chlorophenyl)-8-(4-fluorophenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 59716916
7-(4-chlorophenyl)-8-pyridin-4-yl-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 11988751
4-[8-(4-chlorophenyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzoic acid
CID 59716887
7-(4-chlorophenyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-8-carbonitrile
CID 69197963
7-(4-chlorophenyl)-8-phenoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 59716849
7-(4-chlorophenyl)-8-(pyridin-4-ylmethoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 59716524
8-(4-chlorophenyl)-7-pyridin-3-yl-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 59716811
8-pyridin-4-yl-7-(4-pyridin-4-ylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 59716795
7,8-bis(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 11988882
7,8-bis(4-chlorophenyl)-2-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 59716793
7,8-bis(4-chlorophenyl)-2-[(4-phenylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 11990330
4-[[7-(4-chlorophenyl)-3-oxo-8-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]methyl]benzonitrile
CID 11989872

Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-8-(1,4-diazepan-1-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 7-(4-chlorophenyl)-8-(1,4-diazepan-1-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 59716629) is 7-(4-chlorophenyl)-8-(1,4-diazepan-1-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 7-(4-chlorophenyl)-8-(1,4-diazepan-1-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 7-(4-chlorophenyl)-8-(1,4-diazepan-1-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one is O=c1n(Cc2ccc(C(F)(F)F)cc2)nc2c(N3CCCNCC3)c(-c3ccc(Cl)cc3)cnn12.
What is the InChIKey of 7-(4-chlorophenyl)-8-(1,4-diazepan-1-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is CMAFPLOVIXHMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N6O/c25-19-8-4-17(5-9-19)20-14-30-34-22(21(20)32-12-1-10-29-11-13-32)31-33(23(34)35)15-16-2-6-18(7-3-16)24(26,27)28/h2-9,14,29H,1,10-13,15H2.
What are the key properties of 7-(4-chlorophenyl)-8-(1,4-diazepan-1-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
7-(4-chlorophenyl)-8-(1,4-diazepan-1-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 502.93 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-8-(1,4-diazepan-1-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 59716629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).