tert-butyl 4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]benzoate

C18H18F3N5O2 — CID 133326477

IUPACtert-butyl 4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CNc2ccc3nnc(C(F)(F)F)n3n2)cc1
InChIInChI=1S/C18H18F3N5O2/c1-17(2,3)28-15(27)12-6-4-11(5-7-12)10-22-13-8-9-14-23-24-16(18(19,20)21)26(14)25-13/h4-9H,10H2,1-3H3,(H,22,25)
InChIKeyBIYRNXFHNDOUPY-UHFFFAOYSA-N
MW393.37 g/mol
LogP3.71
Rot. Bonds4

About tert-butyl 4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]benzoate

tert-butyl 4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]benzoate (PubChem CID 133326477) has the molecular formula C18H18F3N5O2 and a molecular weight of 393.37 g/mol. Its IUPAC name is tert-butyl 4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]benzoate
PubChem CID133326477
Molecular FormulaC18H18F3N5O2
Molecular Weight393.37 g/mol
Exact Mass393.14
IUPAC Nametert-butyl 4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CNc2ccc3nnc(C(F)(F)F)n3n2)cc1
InChIInChI=1S/C18H18F3N5O2/c1-17(2,3)28-15(27)12-6-4-11(5-7-12)10-22-13-8-9-14-23-24-16(18(19,20)21)26(14)25-13/h4-9H,10H2,1-3H3,(H,22,25)
InChIKeyBIYRNXFHNDOUPY-UHFFFAOYSA-N
XLogP3.71
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]benzoate?
The IUPAC name of tert-butyl 4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]benzoate (CID 133326477) is tert-butyl 4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]benzoate.
What is the SMILES notation for tert-butyl 4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]benzoate?
The canonical SMILES for tert-butyl 4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]benzoate is CC(C)(C)OC(=O)c1ccc(CNc2ccc3nnc(C(F)(F)F)n3n2)cc1.
What is the InChIKey of tert-butyl 4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]benzoate?
The InChIKey is BIYRNXFHNDOUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O2/c1-17(2,3)28-15(27)12-6-4-11(5-7-12)10-22-13-8-9-14-23-24-16(18(19,20)21)26(14)25-13/h4-9H,10H2,1-3H3,(H,22,25).
What are the key properties of tert-butyl 4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]benzoate?
tert-butyl 4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]benzoate has a molecular weight of 393.37 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]benzoate is sourced from PubChem (CID 133326477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).