3-[[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]benzonitrile

C18H16F3N7 — CID 67340657

IUPAC3-[[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c1
InChIInChI=1S/C18H16F3N7/c19-18(20,21)17-24-23-15-4-5-16(25-28(15)17)27-8-6-26(7-9-27)12-14-3-1-2-13(10-14)11-22/h1-5,10H,6-9,12H2
InChIKeyMLFZGVOKBIJPHE-UHFFFAOYSA-N
MW387.37 g/mol
LogP2.34
Rot. Bonds3

About 3-[[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]benzonitrile

3-[[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]benzonitrile (PubChem CID 67340657) has the molecular formula C18H16F3N7 and a molecular weight of 387.37 g/mol. Its IUPAC name is 3-[[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]benzonitrile
PubChem CID67340657
Molecular FormulaC18H16F3N7
Molecular Weight387.37 g/mol
Exact Mass387.14
IUPAC Name3-[[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c1
InChIInChI=1S/C18H16F3N7/c19-18(20,21)17-24-23-15-4-5-16(25-28(15)17)27-8-6-26(7-9-27)12-14-3-1-2-13(10-14)11-22/h1-5,10H,6-9,12H2
InChIKeyMLFZGVOKBIJPHE-UHFFFAOYSA-N
XLogP2.34
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]benzonitrile (CID 67340657) is 3-[[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]benzonitrile is N#Cc1cccc(CN2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c1.
What is the InChIKey of 3-[[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]benzonitrile?
The InChIKey is MLFZGVOKBIJPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N7/c19-18(20,21)17-24-23-15-4-5-16(25-28(15)17)27-8-6-26(7-9-27)12-14-3-1-2-13(10-14)11-22/h1-5,10H,6-9,12H2.
What are the key properties of 3-[[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]benzonitrile?
3-[[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]benzonitrile has a molecular weight of 387.37 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 67340657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).