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

C14H5F6N5O — CID 134555520

IUPAC4-(trifluoromethoxy)-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile
SMILESN#Cc1ccc(OC(F)(F)F)cc1-c1ccc2nnc(C(F)(F)F)n2n1
InChIInChI=1S/C14H5F6N5O/c15-13(16,17)12-23-22-11-4-3-10(24-25(11)12)9-5-8(26-14(18,19)20)2-1-7(9)6-21/h1-5H
InChIKeyDWUZYEPAWRTGLU-UHFFFAOYSA-N
MW373.22 g/mol
LogP3.58
Rot. Bonds2

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

4-(trifluoromethoxy)-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile (PubChem CID 134555520) has the molecular formula C14H5F6N5O and a molecular weight of 373.22 g/mol. Its IUPAC name is 4-(trifluoromethoxy)-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-(trifluoromethoxy)-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile
PubChem CID134555520
Molecular FormulaC14H5F6N5O
Molecular Weight373.22 g/mol
Exact Mass373.04
IUPAC Name4-(trifluoromethoxy)-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile
SMILESN#Cc1ccc(OC(F)(F)F)cc1-c1ccc2nnc(C(F)(F)F)n2n1
InChIInChI=1S/C14H5F6N5O/c15-13(16,17)12-23-22-11-4-3-10(24-25(11)12)9-5-8(26-14(18,19)20)2-1-7(9)6-21/h1-5H
InChIKeyDWUZYEPAWRTGLU-UHFFFAOYSA-N
XLogP3.58
TPSA76.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.22
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethoxy)-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile?
The IUPAC name of 4-(trifluoromethoxy)-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile (CID 134555520) is 4-(trifluoromethoxy)-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile.
What is the SMILES notation for 4-(trifluoromethoxy)-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile?
The canonical SMILES for 4-(trifluoromethoxy)-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile is N#Cc1ccc(OC(F)(F)F)cc1-c1ccc2nnc(C(F)(F)F)n2n1.
What is the InChIKey of 4-(trifluoromethoxy)-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile?
The InChIKey is DWUZYEPAWRTGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5F6N5O/c15-13(16,17)12-23-22-11-4-3-10(24-25(11)12)9-5-8(26-14(18,19)20)2-1-7(9)6-21/h1-5H.
What are the key properties of 4-(trifluoromethoxy)-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile?
4-(trifluoromethoxy)-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile has a molecular weight of 373.22 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethoxy)-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile is sourced from PubChem (CID 134555520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).