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

C20H12F3N5O — CID 58118980

IUPAC3-[6-[2-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile
SMILESCc1cc(OC(F)(F)F)ccc1-c1ccc2nnc(-c3cccc(C#N)c3)n2n1
InChIInChI=1S/C20H12F3N5O/c1-12-9-15(29-20(21,22)23)5-6-16(12)17-7-8-18-25-26-19(28(18)27-17)14-4-2-3-13(10-14)11-24/h2-10H,1H3
InChIKeyRPCMPIRLUVRQGL-UHFFFAOYSA-N
MW395.34 g/mol
LogP4.54
Rot. Bonds3

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

3-[6-[2-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile (PubChem CID 58118980) has the molecular formula C20H12F3N5O and a molecular weight of 395.34 g/mol. Its IUPAC name is 3-[6-[2-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[6-[2-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile
PubChem CID58118980
Molecular FormulaC20H12F3N5O
Molecular Weight395.34 g/mol
Exact Mass395.10
IUPAC Name3-[6-[2-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile
SMILESCc1cc(OC(F)(F)F)ccc1-c1ccc2nnc(-c3cccc(C#N)c3)n2n1
InChIInChI=1S/C20H12F3N5O/c1-12-9-15(29-20(21,22)23)5-6-16(12)17-7-8-18-25-26-19(28(18)27-17)14-4-2-3-13(10-14)11-24/h2-10H,1H3
InChIKeyRPCMPIRLUVRQGL-UHFFFAOYSA-N
XLogP4.54
TPSA76.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.34
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile?
The IUPAC name of 3-[6-[2-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile (CID 58118980) is 3-[6-[2-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile.
What is the SMILES notation for 3-[6-[2-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile?
The canonical SMILES for 3-[6-[2-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile is Cc1cc(OC(F)(F)F)ccc1-c1ccc2nnc(-c3cccc(C#N)c3)n2n1.
What is the InChIKey of 3-[6-[2-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile?
The InChIKey is RPCMPIRLUVRQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3N5O/c1-12-9-15(29-20(21,22)23)5-6-16(12)17-7-8-18-25-26-19(28(18)27-17)14-4-2-3-13(10-14)11-24/h2-10H,1H3.
What are the key properties of 3-[6-[2-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile?
3-[6-[2-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile has a molecular weight of 395.34 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]benzonitrile is sourced from PubChem (CID 58118980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).