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

C20H15F3N4O2 — CID 134555553

IUPAC3-(phenylmethoxymethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)(F)Oc1ccc(-c2ccc3nnc(COCc4ccccc4)n3n2)cc1
InChIInChI=1S/C20H15F3N4O2/c21-20(22,23)29-16-8-6-15(7-9-16)17-10-11-18-24-25-19(27(18)26-17)13-28-12-14-4-2-1-3-5-14/h1-11H,12-13H2
InChIKeyFGHBSVHBGSSGAS-UHFFFAOYSA-N
MW400.36 g/mol
LogP4.41
Rot. Bonds6

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

3-(phenylmethoxymethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 134555553) has the molecular formula C20H15F3N4O2 and a molecular weight of 400.36 g/mol. Its IUPAC name is 3-(phenylmethoxymethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-(phenylmethoxymethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID134555553
Molecular FormulaC20H15F3N4O2
Molecular Weight400.36 g/mol
Exact Mass400.11
IUPAC Name3-(phenylmethoxymethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)(F)Oc1ccc(-c2ccc3nnc(COCc4ccccc4)n3n2)cc1
InChIInChI=1S/C20H15F3N4O2/c21-20(22,23)29-16-8-6-15(7-9-16)17-10-11-18-24-25-19(27(18)26-17)13-28-12-14-4-2-1-3-5-14/h1-11H,12-13H2
InChIKeyFGHBSVHBGSSGAS-UHFFFAOYSA-N
XLogP4.41
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(phenylmethoxymethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-(phenylmethoxymethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 134555553) is 3-(phenylmethoxymethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-(phenylmethoxymethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-(phenylmethoxymethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine is FC(F)(F)Oc1ccc(-c2ccc3nnc(COCc4ccccc4)n3n2)cc1.
What is the InChIKey of 3-(phenylmethoxymethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is FGHBSVHBGSSGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O2/c21-20(22,23)29-16-8-6-15(7-9-16)17-10-11-18-24-25-19(27(18)26-17)13-28-12-14-4-2-1-3-5-14/h1-11H,12-13H2.
What are the key properties of 3-(phenylmethoxymethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
3-(phenylmethoxymethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 400.36 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phenylmethoxymethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 134555553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).