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

C16H10F6N4O2 — CID 134555595

IUPAC6-[2-(oxetan-3-yl)-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)(F)Oc1ccc(-c2ccc3nnc(C(F)(F)F)n3n2)c(C2COC2)c1
InChIInChI=1S/C16H10F6N4O2/c17-15(18,19)14-24-23-13-4-3-12(25-26(13)14)10-2-1-9(28-16(20,21)22)5-11(10)8-6-27-7-8/h1-5,8H,6-7H2
InChIKeyRZIVMIZKPDDODA-UHFFFAOYSA-N
MW404.27 g/mol
LogP3.82
Rot. Bonds3

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

6-[2-(oxetan-3-yl)-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 134555595) has the molecular formula C16H10F6N4O2 and a molecular weight of 404.27 g/mol. Its IUPAC name is 6-[2-(oxetan-3-yl)-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[2-(oxetan-3-yl)-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID134555595
Molecular FormulaC16H10F6N4O2
Molecular Weight404.27 g/mol
Exact Mass404.07
IUPAC Name6-[2-(oxetan-3-yl)-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)(F)Oc1ccc(-c2ccc3nnc(C(F)(F)F)n3n2)c(C2COC2)c1
InChIInChI=1S/C16H10F6N4O2/c17-15(18,19)14-24-23-13-4-3-12(25-26(13)14)10-2-1-9(28-16(20,21)22)5-11(10)8-6-27-7-8/h1-5,8H,6-7H2
InChIKeyRZIVMIZKPDDODA-UHFFFAOYSA-N
XLogP3.82
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.27
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(oxetan-3-yl)-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[2-(oxetan-3-yl)-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 134555595) is 6-[2-(oxetan-3-yl)-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[2-(oxetan-3-yl)-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[2-(oxetan-3-yl)-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is FC(F)(F)Oc1ccc(-c2ccc3nnc(C(F)(F)F)n3n2)c(C2COC2)c1.
What is the InChIKey of 6-[2-(oxetan-3-yl)-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is RZIVMIZKPDDODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F6N4O2/c17-15(18,19)14-24-23-13-4-3-12(25-26(13)14)10-2-1-9(28-16(20,21)22)5-11(10)8-6-27-7-8/h1-5,8H,6-7H2.
What are the key properties of 6-[2-(oxetan-3-yl)-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
6-[2-(oxetan-3-yl)-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 404.27 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(oxetan-3-yl)-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 134555595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).