4-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2-[3-(trifluoromethyl)phenyl]morpholine

C20H22F3N5O — CID 133492401

IUPAC4-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2-[3-(trifluoromethyl)phenyl]morpholine
SMILESCC(C)(C)c1nnc2ccc(N3CCOC(c4cccc(C(F)(F)F)c4)C3)nn12
InChIInChI=1S/C20H22F3N5O/c1-19(2,3)18-25-24-16-7-8-17(26-28(16)18)27-9-10-29-15(12-27)13-5-4-6-14(11-13)20(21,22)23/h4-8,11,15H,9-10,12H2,1-3H3
InChIKeyAFECYASHEMWMKR-UHFFFAOYSA-N
MW405.42 g/mol
LogP4.02
Rot. Bonds2

About 4-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2-[3-(trifluoromethyl)phenyl]morpholine

4-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2-[3-(trifluoromethyl)phenyl]morpholine (PubChem CID 133492401) has the molecular formula C20H22F3N5O and a molecular weight of 405.42 g/mol. Its IUPAC name is 4-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2-[3-(trifluoromethyl)phenyl]morpholine.

Molecular Properties

Compound Name4-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2-[3-(trifluoromethyl)phenyl]morpholine
PubChem CID133492401
Molecular FormulaC20H22F3N5O
Molecular Weight405.42 g/mol
Exact Mass405.18
IUPAC Name4-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2-[3-(trifluoromethyl)phenyl]morpholine
SMILESCC(C)(C)c1nnc2ccc(N3CCOC(c4cccc(C(F)(F)F)c4)C3)nn12
InChIInChI=1S/C20H22F3N5O/c1-19(2,3)18-25-24-16-7-8-17(26-28(16)18)27-9-10-29-15(12-27)13-5-4-6-14(11-13)20(21,22)23/h4-8,11,15H,9-10,12H2,1-3H3
InChIKeyAFECYASHEMWMKR-UHFFFAOYSA-N
XLogP4.02
TPSA55.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2-[3-(trifluoromethyl)phenyl]morpholine?
The IUPAC name of 4-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2-[3-(trifluoromethyl)phenyl]morpholine (CID 133492401) is 4-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2-[3-(trifluoromethyl)phenyl]morpholine.
What is the SMILES notation for 4-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2-[3-(trifluoromethyl)phenyl]morpholine?
The canonical SMILES for 4-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2-[3-(trifluoromethyl)phenyl]morpholine is CC(C)(C)c1nnc2ccc(N3CCOC(c4cccc(C(F)(F)F)c4)C3)nn12.
What is the InChIKey of 4-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2-[3-(trifluoromethyl)phenyl]morpholine?
The InChIKey is AFECYASHEMWMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O/c1-19(2,3)18-25-24-16-7-8-17(26-28(16)18)27-9-10-29-15(12-27)13-5-4-6-14(11-13)20(21,22)23/h4-8,11,15H,9-10,12H2,1-3H3.
What are the key properties of 4-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2-[3-(trifluoromethyl)phenyl]morpholine?
4-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2-[3-(trifluoromethyl)phenyl]morpholine has a molecular weight of 405.42 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2-[3-(trifluoromethyl)phenyl]morpholine is sourced from PubChem (CID 133492401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).