7-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine

C12H14F3N5O — CID 171704159

IUPAC7-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOC1(C(F)(F)F)CN(c2c(C)c(C)nc3ncnn23)C1
InChIInChI=1S/C12H14F3N5O/c1-7-8(2)18-10-16-6-17-20(10)9(7)19-4-11(5-19,21-3)12(13,14)15/h6H,4-5H2,1-3H3
InChIKeyJCKTTYCXEBCJEP-UHFFFAOYSA-N
MW301.27 g/mol
LogP1.51
Rot. Bonds2

About 7-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine

7-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 171704159) has the molecular formula C12H14F3N5O and a molecular weight of 301.27 g/mol. Its IUPAC name is 7-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID171704159
Molecular FormulaC12H14F3N5O
Molecular Weight301.27 g/mol
Exact Mass301.12
IUPAC Name7-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOC1(C(F)(F)F)CN(c2c(C)c(C)nc3ncnn23)C1
InChIInChI=1S/C12H14F3N5O/c1-7-8(2)18-10-16-6-17-20(10)9(7)19-4-11(5-19,21-3)12(13,14)15/h6H,4-5H2,1-3H3
InChIKeyJCKTTYCXEBCJEP-UHFFFAOYSA-N
XLogP1.51
TPSA55.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 171704159) is 7-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine is COC1(C(F)(F)F)CN(c2c(C)c(C)nc3ncnn23)C1.
What is the InChIKey of 7-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is JCKTTYCXEBCJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N5O/c1-7-8(2)18-10-16-6-17-20(10)9(7)19-4-11(5-19,21-3)12(13,14)15/h6H,4-5H2,1-3H3.
What are the key properties of 7-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
7-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 301.27 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 171704159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).