3-[1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)azetidin-3-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole

C12H11F3N8O — CID 167821576

IUPAC3-[1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)azetidin-3-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCCn1nnc2c(N3CC(c4noc(C(F)(F)F)n4)C3)ncnc21
InChIInChI=1S/C12H11F3N8O/c1-2-23-10-7(19-21-23)9(16-5-17-10)22-3-6(4-22)8-18-11(24-20-8)12(13,14)15/h5-6H,2-4H2,1H3
InChIKeyNOMDKCMBTKQKFQ-UHFFFAOYSA-N
MW340.27 g/mol
LogP1.25
Rot. Bonds3

About 3-[1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)azetidin-3-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole

3-[1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)azetidin-3-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 167821576) has the molecular formula C12H11F3N8O and a molecular weight of 340.27 g/mol. Its IUPAC name is 3-[1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)azetidin-3-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)azetidin-3-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID167821576
Molecular FormulaC12H11F3N8O
Molecular Weight340.27 g/mol
Exact Mass340.10
IUPAC Name3-[1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)azetidin-3-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCCn1nnc2c(N3CC(c4noc(C(F)(F)F)n4)C3)ncnc21
InChIInChI=1S/C12H11F3N8O/c1-2-23-10-7(19-21-23)9(16-5-17-10)22-3-6(4-22)8-18-11(24-20-8)12(13,14)15/h5-6H,2-4H2,1H3
InChIKeyNOMDKCMBTKQKFQ-UHFFFAOYSA-N
XLogP1.25
TPSA98.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.27
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)azetidin-3-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)azetidin-3-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole (CID 167821576) is 3-[1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)azetidin-3-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)azetidin-3-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)azetidin-3-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole is CCn1nnc2c(N3CC(c4noc(C(F)(F)F)n4)C3)ncnc21.
What is the InChIKey of 3-[1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)azetidin-3-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is NOMDKCMBTKQKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N8O/c1-2-23-10-7(19-21-23)9(16-5-17-10)22-3-6(4-22)8-18-11(24-20-8)12(13,14)15/h5-6H,2-4H2,1H3.
What are the key properties of 3-[1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)azetidin-3-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
3-[1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)azetidin-3-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 340.27 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)azetidin-3-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 167821576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).