7-(4-chlorophenyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-8-carbonitrile

C20H11ClF3N5O — CID 69197963

IUPAC7-(4-chlorophenyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-8-carbonitrile
SMILESN#Cc1c(-c2ccc(Cl)cc2)cnn2c(=O)n(Cc3ccc(C(F)(F)F)cc3)nc12
InChIInChI=1S/C20H11ClF3N5O/c21-15-7-3-13(4-8-15)17-10-26-29-18(16(17)9-25)27-28(19(29)30)11-12-1-5-14(6-2-12)20(22,23)24/h1-8,10H,11H2
InChIKeyRRLITATZBMUJNY-UHFFFAOYSA-N
MW429.79 g/mol
LogP4.15
Rot. Bonds3

About 7-(4-chlorophenyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-8-carbonitrile

7-(4-chlorophenyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-8-carbonitrile (PubChem CID 69197963) has the molecular formula C20H11ClF3N5O and a molecular weight of 429.79 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-8-carbonitrile.

Molecular Properties

Compound Name7-(4-chlorophenyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-8-carbonitrile
PubChem CID69197963
Molecular FormulaC20H11ClF3N5O
Molecular Weight429.79 g/mol
Exact Mass429.06
IUPAC Name7-(4-chlorophenyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-8-carbonitrile
SMILESN#Cc1c(-c2ccc(Cl)cc2)cnn2c(=O)n(Cc3ccc(C(F)(F)F)cc3)nc12
InChIInChI=1S/C20H11ClF3N5O/c21-15-7-3-13(4-8-15)17-10-26-29-18(16(17)9-25)27-28(19(29)30)11-12-1-5-14(6-2-12)20(22,23)24/h1-8,10H,11H2
InChIKeyRRLITATZBMUJNY-UHFFFAOYSA-N
XLogP4.15
TPSA75.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.79
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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)-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
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
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
4-[[7-(4-chlorophenyl)-3-oxo-8-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]methyl]benzonitrile
CID 11989872
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

Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-8-carbonitrile?
The IUPAC name of 7-(4-chlorophenyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-8-carbonitrile (CID 69197963) is 7-(4-chlorophenyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-8-carbonitrile.
What is the SMILES notation for 7-(4-chlorophenyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-8-carbonitrile?
The canonical SMILES for 7-(4-chlorophenyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-8-carbonitrile is N#Cc1c(-c2ccc(Cl)cc2)cnn2c(=O)n(Cc3ccc(C(F)(F)F)cc3)nc12.
What is the InChIKey of 7-(4-chlorophenyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-8-carbonitrile?
The InChIKey is RRLITATZBMUJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClF3N5O/c21-15-7-3-13(4-8-15)17-10-26-29-18(16(17)9-25)27-28(19(29)30)11-12-1-5-14(6-2-12)20(22,23)24/h1-8,10H,11H2.
What are the key properties of 7-(4-chlorophenyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-8-carbonitrile?
7-(4-chlorophenyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-8-carbonitrile has a molecular weight of 429.79 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-8-carbonitrile is sourced from PubChem (CID 69197963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).