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

C15H11F5N4O3 — CID 134555592

IUPAC3-[difluoro(methoxy)methyl]-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOc1cc(OC(F)(F)F)ccc1-c1ccc2nnc(C(F)(F)OC)n2n1
InChIInChI=1S/C15H11F5N4O3/c1-25-11-7-8(27-15(18,19)20)3-4-9(11)10-5-6-12-21-22-13(24(12)23-10)14(16,17)26-2/h3-7H,1-2H3
InChIKeySHBFERKXVIPQAF-UHFFFAOYSA-N
MW390.27 g/mol
LogP3.39
Rot. Bonds5

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

3-[difluoro(methoxy)methyl]-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 134555592) has the molecular formula C15H11F5N4O3 and a molecular weight of 390.27 g/mol. Its IUPAC name is 3-[difluoro(methoxy)methyl]-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-[difluoro(methoxy)methyl]-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID134555592
Molecular FormulaC15H11F5N4O3
Molecular Weight390.27 g/mol
Exact Mass390.08
IUPAC Name3-[difluoro(methoxy)methyl]-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOc1cc(OC(F)(F)F)ccc1-c1ccc2nnc(C(F)(F)OC)n2n1
InChIInChI=1S/C15H11F5N4O3/c1-25-11-7-8(27-15(18,19)20)3-4-9(11)10-5-6-12-21-22-13(24(12)23-10)14(16,17)26-2/h3-7H,1-2H3
InChIKeySHBFERKXVIPQAF-UHFFFAOYSA-N
XLogP3.39
TPSA70.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.27
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[difluoro(methoxy)methyl]-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-[difluoro(methoxy)methyl]-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 134555592) is 3-[difluoro(methoxy)methyl]-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-[difluoro(methoxy)methyl]-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-[difluoro(methoxy)methyl]-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine is COc1cc(OC(F)(F)F)ccc1-c1ccc2nnc(C(F)(F)OC)n2n1.
What is the InChIKey of 3-[difluoro(methoxy)methyl]-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is SHBFERKXVIPQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F5N4O3/c1-25-11-7-8(27-15(18,19)20)3-4-9(11)10-5-6-12-21-22-13(24(12)23-10)14(16,17)26-2/h3-7H,1-2H3.
What are the key properties of 3-[difluoro(methoxy)methyl]-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
3-[difluoro(methoxy)methyl]-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 390.27 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[difluoro(methoxy)methyl]-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 134555592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).