1-[3-chloro-4-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]phenyl]ethanone

C19H12ClFN4O2 — CID 133493916

IUPAC1-[3-chloro-4-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]phenyl]ethanone
SMILESCC(=O)c1ccc(Oc2ccc3nnc(-c4ccccc4F)n3n2)c(Cl)c1
InChIInChI=1S/C19H12ClFN4O2/c1-11(26)12-6-7-16(14(20)10-12)27-18-9-8-17-22-23-19(25(17)24-18)13-4-2-3-5-15(13)21/h2-10H,1H3
InChIKeyCFYYQCBXRPHCQC-UHFFFAOYSA-N
MW382.78 g/mol
LogP4.58
Rot. Bonds4

About 1-[3-chloro-4-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]phenyl]ethanone

1-[3-chloro-4-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]phenyl]ethanone (PubChem CID 133493916) has the molecular formula C19H12ClFN4O2 and a molecular weight of 382.78 g/mol. Its IUPAC name is 1-[3-chloro-4-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-chloro-4-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]phenyl]ethanone
PubChem CID133493916
Molecular FormulaC19H12ClFN4O2
Molecular Weight382.78 g/mol
Exact Mass382.06
IUPAC Name1-[3-chloro-4-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]phenyl]ethanone
SMILESCC(=O)c1ccc(Oc2ccc3nnc(-c4ccccc4F)n3n2)c(Cl)c1
InChIInChI=1S/C19H12ClFN4O2/c1-11(26)12-6-7-16(14(20)10-12)27-18-9-8-17-22-23-19(25(17)24-18)13-4-2-3-5-15(13)21/h2-10H,1H3
InChIKeyCFYYQCBXRPHCQC-UHFFFAOYSA-N
XLogP4.58
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.78
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]phenyl]ethanone?
The IUPAC name of 1-[3-chloro-4-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]phenyl]ethanone (CID 133493916) is 1-[3-chloro-4-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]phenyl]ethanone.
What is the SMILES notation for 1-[3-chloro-4-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]phenyl]ethanone?
The canonical SMILES for 1-[3-chloro-4-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]phenyl]ethanone is CC(=O)c1ccc(Oc2ccc3nnc(-c4ccccc4F)n3n2)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]phenyl]ethanone?
The InChIKey is CFYYQCBXRPHCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClFN4O2/c1-11(26)12-6-7-16(14(20)10-12)27-18-9-8-17-22-23-19(25(17)24-18)13-4-2-3-5-15(13)21/h2-10H,1H3.
What are the key properties of 1-[3-chloro-4-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]phenyl]ethanone?
1-[3-chloro-4-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]phenyl]ethanone has a molecular weight of 382.78 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]phenyl]ethanone is sourced from PubChem (CID 133493916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).