5-(2-methylmorpholin-4-yl)-2-methylsulfanyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C20H22F3N5O2S — CID 70681262

IUPAC5-(2-methylmorpholin-4-yl)-2-methylsulfanyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCSc1nn2c(=O)cc(N3CCOC(C)C3)nc2n1Cc1cccc(C(F)(F)F)c1C
InChIInChI=1S/C20H22F3N5O2S/c1-12-10-26(7-8-30-12)16-9-17(29)28-18(24-16)27(19(25-28)31-3)11-14-5-4-6-15(13(14)2)20(21,22)23/h4-6,9,12H,7-8,10-11H2,1-3H3
InChIKeyFDRLQAARBPYKTJ-UHFFFAOYSA-N
MW453.49 g/mol
LogP3.21
Rot. Bonds4

About 5-(2-methylmorpholin-4-yl)-2-methylsulfanyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-(2-methylmorpholin-4-yl)-2-methylsulfanyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 70681262) has the molecular formula C20H22F3N5O2S and a molecular weight of 453.49 g/mol. Its IUPAC name is 5-(2-methylmorpholin-4-yl)-2-methylsulfanyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(2-methylmorpholin-4-yl)-2-methylsulfanyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID70681262
Molecular FormulaC20H22F3N5O2S
Molecular Weight453.49 g/mol
Exact Mass453.14
IUPAC Name5-(2-methylmorpholin-4-yl)-2-methylsulfanyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCSc1nn2c(=O)cc(N3CCOC(C)C3)nc2n1Cc1cccc(C(F)(F)F)c1C
InChIInChI=1S/C20H22F3N5O2S/c1-12-10-26(7-8-30-12)16-9-17(29)28-18(24-16)27(19(25-28)31-3)11-14-5-4-6-15(13(14)2)20(21,22)23/h4-6,9,12H,7-8,10-11H2,1-3H3
InChIKeyFDRLQAARBPYKTJ-UHFFFAOYSA-N
XLogP3.21
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-Methyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-7-morpholin-4-ylimidazo[1,2-a]pyrimidin-5-one
CID 57345686
7-[(2R)-2-methylmorpholin-4-yl]-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyrimidin-5-one
CID 57403581
2-Methyl-5-(2-methylmorpholin-4-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 60150509
2-Methylsulfanyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 70685442
2-Methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 70689639
1-(2-Methyl-3-(trifluoromethyl)benzyl)-7-morpholinoimidazo[1,2-a]pyrimidin-5(1H)-one
CID 57391365
7-(2-Methylmorpholin-4-yl)-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyrimidin-5-one
CID 57391367
7-[(2S)-2-methylmorpholin-4-yl]-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyrimidin-5-one
CID 57394864
7-Morpholin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyrimidin-5-one
CID 57396626
2,3-Dimethyl-1-(2-methyl-3-(trifluoromethyl)benzyl)-7-morpholinoimidazo[1,2-a]pyrimidin-5(1H)-one
CID 57400062
2-Ethyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-7-morpholin-4-ylimidazo[1,2-a]pyrimidin-5-one
CID 57401868
2-Cyclopropyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 70681248

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylmorpholin-4-yl)-2-methylsulfanyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(2-methylmorpholin-4-yl)-2-methylsulfanyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 70681262) is 5-(2-methylmorpholin-4-yl)-2-methylsulfanyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(2-methylmorpholin-4-yl)-2-methylsulfanyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(2-methylmorpholin-4-yl)-2-methylsulfanyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CSc1nn2c(=O)cc(N3CCOC(C)C3)nc2n1Cc1cccc(C(F)(F)F)c1C.
What is the InChIKey of 5-(2-methylmorpholin-4-yl)-2-methylsulfanyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is FDRLQAARBPYKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O2S/c1-12-10-26(7-8-30-12)16-9-17(29)28-18(24-16)27(19(25-28)31-3)11-14-5-4-6-15(13(14)2)20(21,22)23/h4-6,9,12H,7-8,10-11H2,1-3H3.
What are the key properties of 5-(2-methylmorpholin-4-yl)-2-methylsulfanyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-(2-methylmorpholin-4-yl)-2-methylsulfanyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 453.49 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylmorpholin-4-yl)-2-methylsulfanyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 70681262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).