3-ethyl-6-[2-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine

C15H13F3N4O — CID 70791746

IUPAC3-ethyl-6-[2-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCCc1nnc2ccc(-c3ccc(OC(F)(F)F)cc3C)nn12
InChIInChI=1S/C15H13F3N4O/c1-3-13-19-20-14-7-6-12(21-22(13)14)11-5-4-10(8-9(11)2)23-15(16,17)18/h4-8H,3H2,1-2H3
InChIKeyOMVZLXJEBONGLG-UHFFFAOYSA-N
MW322.29 g/mol
LogP3.56
Rot. Bonds3

About 3-ethyl-6-[2-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine

3-ethyl-6-[2-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 70791746) has the molecular formula C15H13F3N4O and a molecular weight of 322.29 g/mol. Its IUPAC name is 3-ethyl-6-[2-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-ethyl-6-[2-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID70791746
Molecular FormulaC15H13F3N4O
Molecular Weight322.29 g/mol
Exact Mass322.10
IUPAC Name3-ethyl-6-[2-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCCc1nnc2ccc(-c3ccc(OC(F)(F)F)cc3C)nn12
InChIInChI=1S/C15H13F3N4O/c1-3-13-19-20-14-7-6-12(21-22(13)14)11-5-4-10(8-9(11)2)23-15(16,17)18/h4-8H,3H2,1-2H3
InChIKeyOMVZLXJEBONGLG-UHFFFAOYSA-N
XLogP3.56
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-[2-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-ethyl-6-[2-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 70791746) is 3-ethyl-6-[2-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-ethyl-6-[2-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-ethyl-6-[2-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine is CCc1nnc2ccc(-c3ccc(OC(F)(F)F)cc3C)nn12.
What is the InChIKey of 3-ethyl-6-[2-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is OMVZLXJEBONGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4O/c1-3-13-19-20-14-7-6-12(21-22(13)14)11-5-4-10(8-9(11)2)23-15(16,17)18/h4-8H,3H2,1-2H3.
What are the key properties of 3-ethyl-6-[2-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
3-ethyl-6-[2-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 322.29 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-[2-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 70791746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).