3-[3-(2-chloro-6-fluorophenyl)-5-ethyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-4-methylbenzamide

C24H21ClFN5O2 — CID 56951457

IUPAC3-[3-(2-chloro-6-fluorophenyl)-5-ethyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-4-methylbenzamide
SMILESCCn1c(=O)c(-c2cc(C(=O)NC3CC3)ccc2C)cc2nnc(-c3c(F)cccc3Cl)n21
InChIInChI=1S/C24H21ClFN5O2/c1-3-30-24(33)17(16-11-14(8-7-13(16)2)23(32)27-15-9-10-15)12-20-28-29-22(31(20)30)21-18(25)5-4-6-19(21)26/h4-8,11-12,15H,3,9-10H2,1-2H3,(H,27,32)
InChIKeyJCOILWGRHHMFON-UHFFFAOYSA-N
MW465.92 g/mol
LogP4.24
Rot. Bonds5

About 3-[3-(2-chloro-6-fluorophenyl)-5-ethyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-4-methylbenzamide

3-[3-(2-chloro-6-fluorophenyl)-5-ethyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-4-methylbenzamide (PubChem CID 56951457) has the molecular formula C24H21ClFN5O2 and a molecular weight of 465.92 g/mol. Its IUPAC name is 3-[3-(2-chloro-6-fluorophenyl)-5-ethyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-4-methylbenzamide.

Molecular Properties

Compound Name3-[3-(2-chloro-6-fluorophenyl)-5-ethyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-4-methylbenzamide
PubChem CID56951457
Molecular FormulaC24H21ClFN5O2
Molecular Weight465.92 g/mol
Exact Mass465.14
IUPAC Name3-[3-(2-chloro-6-fluorophenyl)-5-ethyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-4-methylbenzamide
SMILESCCn1c(=O)c(-c2cc(C(=O)NC3CC3)ccc2C)cc2nnc(-c3c(F)cccc3Cl)n21
InChIInChI=1S/C24H21ClFN5O2/c1-3-30-24(33)17(16-11-14(8-7-13(16)2)23(32)27-15-9-10-15)12-20-28-29-22(31(20)30)21-18(25)5-4-6-19(21)26/h4-8,11-12,15H,3,9-10H2,1-2H3,(H,27,32)
InChIKeyJCOILWGRHHMFON-UHFFFAOYSA-N
XLogP4.24
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.92
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-chloro-6-fluorophenyl)-5-ethyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-4-methylbenzamide?
The IUPAC name of 3-[3-(2-chloro-6-fluorophenyl)-5-ethyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-4-methylbenzamide (CID 56951457) is 3-[3-(2-chloro-6-fluorophenyl)-5-ethyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-4-methylbenzamide.
What is the SMILES notation for 3-[3-(2-chloro-6-fluorophenyl)-5-ethyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-4-methylbenzamide?
The canonical SMILES for 3-[3-(2-chloro-6-fluorophenyl)-5-ethyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-4-methylbenzamide is CCn1c(=O)c(-c2cc(C(=O)NC3CC3)ccc2C)cc2nnc(-c3c(F)cccc3Cl)n21.
What is the InChIKey of 3-[3-(2-chloro-6-fluorophenyl)-5-ethyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-4-methylbenzamide?
The InChIKey is JCOILWGRHHMFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN5O2/c1-3-30-24(33)17(16-11-14(8-7-13(16)2)23(32)27-15-9-10-15)12-20-28-29-22(31(20)30)21-18(25)5-4-6-19(21)26/h4-8,11-12,15H,3,9-10H2,1-2H3,(H,27,32).
What are the key properties of 3-[3-(2-chloro-6-fluorophenyl)-5-ethyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-4-methylbenzamide?
3-[3-(2-chloro-6-fluorophenyl)-5-ethyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-4-methylbenzamide has a molecular weight of 465.92 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-chloro-6-fluorophenyl)-5-ethyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-4-methylbenzamide is sourced from PubChem (CID 56951457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).