6-(2-chlorophenyl)-7-(4-chlorophenyl)-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3-carboxamide

C27H18Cl2F3N5O — CID 11993598

IUPAC6-(2-chlorophenyl)-7-(4-chlorophenyl)-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3-carboxamide
SMILESCN(Cc1ccc(C(F)(F)F)cc1)C(=O)c1nnc2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nn12
InChIInChI=1S/C27H18Cl2F3N5O/c1-36(15-16-6-10-18(11-7-16)27(30,31)32)26(38)25-34-33-23-14-21(17-8-12-19(28)13-9-17)24(35-37(23)25)20-4-2-3-5-22(20)29/h2-14H,15H2,1H3
InChIKeyHDOBLVPYEXUETM-UHFFFAOYSA-N
MW556.38 g/mol
LogP7.06
Rot. Bonds5

About 6-(2-chlorophenyl)-7-(4-chlorophenyl)-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3-carboxamide

6-(2-chlorophenyl)-7-(4-chlorophenyl)-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3-carboxamide (PubChem CID 11993598) has the molecular formula C27H18Cl2F3N5O and a molecular weight of 556.38 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-7-(4-chlorophenyl)-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-(2-chlorophenyl)-7-(4-chlorophenyl)-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3-carboxamide
PubChem CID11993598
Molecular FormulaC27H18Cl2F3N5O
Molecular Weight556.38 g/mol
Exact Mass555.08
IUPAC Name6-(2-chlorophenyl)-7-(4-chlorophenyl)-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3-carboxamide
SMILESCN(Cc1ccc(C(F)(F)F)cc1)C(=O)c1nnc2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nn12
InChIInChI=1S/C27H18Cl2F3N5O/c1-36(15-16-6-10-18(11-7-16)27(30,31)32)26(38)25-34-33-23-14-21(17-8-12-19(28)13-9-17)24(35-37(23)25)20-4-2-3-5-22(20)29/h2-14H,15H2,1H3
InChIKeyHDOBLVPYEXUETM-UHFFFAOYSA-N
XLogP7.06
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.38
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)-7-(4-chlorophenyl)-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3-carboxamide?
The IUPAC name of 6-(2-chlorophenyl)-7-(4-chlorophenyl)-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3-carboxamide (CID 11993598) is 6-(2-chlorophenyl)-7-(4-chlorophenyl)-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3-carboxamide.
What is the SMILES notation for 6-(2-chlorophenyl)-7-(4-chlorophenyl)-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3-carboxamide?
The canonical SMILES for 6-(2-chlorophenyl)-7-(4-chlorophenyl)-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3-carboxamide is CN(Cc1ccc(C(F)(F)F)cc1)C(=O)c1nnc2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nn12.
What is the InChIKey of 6-(2-chlorophenyl)-7-(4-chlorophenyl)-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3-carboxamide?
The InChIKey is HDOBLVPYEXUETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18Cl2F3N5O/c1-36(15-16-6-10-18(11-7-16)27(30,31)32)26(38)25-34-33-23-14-21(17-8-12-19(28)13-9-17)24(35-37(23)25)20-4-2-3-5-22(20)29/h2-14H,15H2,1H3.
What are the key properties of 6-(2-chlorophenyl)-7-(4-chlorophenyl)-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3-carboxamide?
6-(2-chlorophenyl)-7-(4-chlorophenyl)-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3-carboxamide has a molecular weight of 556.38 g/mol, XLogP of 7.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorophenyl)-7-(4-chlorophenyl)-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3-carboxamide is sourced from PubChem (CID 11993598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).