2-(3-chloro-5-fluorophenyl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone

C17H16ClFN6O — CID 162386630

IUPAC2-(3-chloro-5-fluorophenyl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone
SMILESO=C(Cc1cc(F)cc(Cl)c1)N1CCN(c2ccc3nncn3n2)CC1
InChIInChI=1S/C17H16ClFN6O/c18-13-7-12(8-14(19)10-13)9-17(26)24-5-3-23(4-6-24)16-2-1-15-21-20-11-25(15)22-16/h1-2,7-8,10-11H,3-6,9H2
InChIKeyXICSWTRNLBEQIH-UHFFFAOYSA-N
MW374.81 g/mol
LogP1.81
Rot. Bonds3

About 2-(3-chloro-5-fluorophenyl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone

2-(3-chloro-5-fluorophenyl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone (PubChem CID 162386630) has the molecular formula C17H16ClFN6O and a molecular weight of 374.81 g/mol. Its IUPAC name is 2-(3-chloro-5-fluorophenyl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-chloro-5-fluorophenyl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone
PubChem CID162386630
Molecular FormulaC17H16ClFN6O
Molecular Weight374.81 g/mol
Exact Mass374.11
IUPAC Name2-(3-chloro-5-fluorophenyl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone
SMILESO=C(Cc1cc(F)cc(Cl)c1)N1CCN(c2ccc3nncn3n2)CC1
InChIInChI=1S/C17H16ClFN6O/c18-13-7-12(8-14(19)10-13)9-17(26)24-5-3-23(4-6-24)16-2-1-15-21-20-11-25(15)22-16/h1-2,7-8,10-11H,3-6,9H2
InChIKeyXICSWTRNLBEQIH-UHFFFAOYSA-N
XLogP1.81
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.81
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-5-fluorophenyl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(3-chloro-5-fluorophenyl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone (CID 162386630) is 2-(3-chloro-5-fluorophenyl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3-chloro-5-fluorophenyl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-chloro-5-fluorophenyl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone is O=C(Cc1cc(F)cc(Cl)c1)N1CCN(c2ccc3nncn3n2)CC1.
What is the InChIKey of 2-(3-chloro-5-fluorophenyl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone?
The InChIKey is XICSWTRNLBEQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN6O/c18-13-7-12(8-14(19)10-13)9-17(26)24-5-3-23(4-6-24)16-2-1-15-21-20-11-25(15)22-16/h1-2,7-8,10-11H,3-6,9H2.
What are the key properties of 2-(3-chloro-5-fluorophenyl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone?
2-(3-chloro-5-fluorophenyl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone has a molecular weight of 374.81 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-5-fluorophenyl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 162386630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).