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

C19H10F3N5O — CID 50905029

IUPAC4-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2nnc3ccc(-c4ccc(OC(F)(F)F)cc4)nn23)cc1
InChIInChI=1S/C19H10F3N5O/c20-19(21,22)28-15-7-5-13(6-8-15)16-9-10-17-24-25-18(27(17)26-16)14-3-1-12(11-23)2-4-14/h1-10H
InChIKeyPIKPBFNWVNPSIS-UHFFFAOYSA-N
MW381.32 g/mol
LogP4.23
Rot. Bonds3

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

4-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile (PubChem CID 50905029) has the molecular formula C19H10F3N5O and a molecular weight of 381.32 g/mol. Its IUPAC name is 4-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile
PubChem CID50905029
Molecular FormulaC19H10F3N5O
Molecular Weight381.32 g/mol
Exact Mass381.08
IUPAC Name4-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2nnc3ccc(-c4ccc(OC(F)(F)F)cc4)nn23)cc1
InChIInChI=1S/C19H10F3N5O/c20-19(21,22)28-15-7-5-13(6-8-15)16-9-10-17-24-25-18(27(17)26-16)14-3-1-12(11-23)2-4-14/h1-10H
InChIKeyPIKPBFNWVNPSIS-UHFFFAOYSA-N
XLogP4.23
TPSA76.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.32
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile?
The IUPAC name of 4-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile (CID 50905029) is 4-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile.
What is the SMILES notation for 4-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile?
The canonical SMILES for 4-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile is N#Cc1ccc(-c2nnc3ccc(-c4ccc(OC(F)(F)F)cc4)nn23)cc1.
What is the InChIKey of 4-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile?
The InChIKey is PIKPBFNWVNPSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10F3N5O/c20-19(21,22)28-15-7-5-13(6-8-15)16-9-10-17-24-25-18(27(17)26-16)14-3-1-12(11-23)2-4-14/h1-10H.
What are the key properties of 4-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile?
4-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile has a molecular weight of 381.32 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile is sourced from PubChem (CID 50905029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).