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

C18H17F3N4O2 — CID 134543672

IUPAC3-[[(2S)-oxan-2-yl]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)(F)Oc1ccc(-c2ccc3nnc(C[C@@H]4CCCCO4)n3n2)cc1
InChIInChI=1S/C18H17F3N4O2/c19-18(20,21)27-13-6-4-12(5-7-13)15-8-9-16-22-23-17(25(16)24-15)11-14-3-1-2-10-26-14/h4-9,14H,1-3,10-11H2/t14-/m0/s1
InChIKeyXENRQZZXQIGVSA-AWEZNQCLSA-N
MW378.35 g/mol
LogP3.80
Rot. Bonds4

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

3-[[(2S)-oxan-2-yl]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 134543672) has the molecular formula C18H17F3N4O2 and a molecular weight of 378.35 g/mol. Its IUPAC name is 3-[[(2S)-oxan-2-yl]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-[[(2S)-oxan-2-yl]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID134543672
Molecular FormulaC18H17F3N4O2
Molecular Weight378.35 g/mol
Exact Mass378.13
IUPAC Name3-[[(2S)-oxan-2-yl]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)(F)Oc1ccc(-c2ccc3nnc(C[C@@H]4CCCCO4)n3n2)cc1
InChIInChI=1S/C18H17F3N4O2/c19-18(20,21)27-13-6-4-12(5-7-13)15-8-9-16-22-23-17(25(16)24-15)11-14-3-1-2-10-26-14/h4-9,14H,1-3,10-11H2/t14-/m0/s1
InChIKeyXENRQZZXQIGVSA-AWEZNQCLSA-N
XLogP3.80
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-oxan-2-yl]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-[[(2S)-oxan-2-yl]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 134543672) is 3-[[(2S)-oxan-2-yl]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-[[(2S)-oxan-2-yl]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-[[(2S)-oxan-2-yl]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine is FC(F)(F)Oc1ccc(-c2ccc3nnc(C[C@@H]4CCCCO4)n3n2)cc1.
What is the InChIKey of 3-[[(2S)-oxan-2-yl]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is XENRQZZXQIGVSA-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H17F3N4O2/c19-18(20,21)27-13-6-4-12(5-7-13)15-8-9-16-22-23-17(25(16)24-15)11-14-3-1-2-10-26-14/h4-9,14H,1-3,10-11H2/t14-/m0/s1.
What are the key properties of 3-[[(2S)-oxan-2-yl]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
3-[[(2S)-oxan-2-yl]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 378.35 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-oxan-2-yl]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 134543672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).