2-(5-methyl-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide

C21H16F3N5O2 — CID 50847281

IUPAC2-(5-methyl-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCc1nc(-c2ccccc2)cc2nn(CC(=O)Nc3cccc(C(F)(F)F)c3)c(=O)n12
InChIInChI=1S/C21H16F3N5O2/c1-13-25-17(14-6-3-2-4-7-14)11-18-27-28(20(31)29(13)18)12-19(30)26-16-9-5-8-15(10-16)21(22,23)24/h2-11H,12H2,1H3,(H,26,30)
InChIKeyKCFNAPGYJBAWQX-UHFFFAOYSA-N
MW427.39 g/mol
LogP3.52
Rot. Bonds4

About 2-(5-methyl-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide

2-(5-methyl-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 50847281) has the molecular formula C21H16F3N5O2 and a molecular weight of 427.39 g/mol. Its IUPAC name is 2-(5-methyl-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(5-methyl-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID50847281
Molecular FormulaC21H16F3N5O2
Molecular Weight427.39 g/mol
Exact Mass427.13
IUPAC Name2-(5-methyl-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCc1nc(-c2ccccc2)cc2nn(CC(=O)Nc3cccc(C(F)(F)F)c3)c(=O)n12
InChIInChI=1S/C21H16F3N5O2/c1-13-25-17(14-6-3-2-4-7-14)11-18-27-28(20(31)29(13)18)12-19(30)26-16-9-5-8-15(10-16)21(22,23)24/h2-11H,12H2,1H3,(H,26,30)
InChIKeyKCFNAPGYJBAWQX-UHFFFAOYSA-N
XLogP3.52
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.39
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(5-methyl-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-(3-methylphenyl)acetamide
CID 50927038
2-(5-methyl-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 95099050
2-(5-methyl-3-oxo-7-pyridin-2-yl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-(4-methylphenyl)acetamide
CID 53156776
3-(5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 20863134
N-[(3-methoxyphenyl)methyl]-2-(5-methyl-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetamide
CID 50927047
N-(4-bromo-3-methylphenyl)-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
CID 50927031
3-[[2-(3-methyl-6-oxopyridazin-1-yl)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 86885102
2-(3-cyclopropyl-6-oxopyridazin-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 122278445
2-(7-methyl-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 53156568
N-(3-methoxyphenyl)-2-(7-methyl-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetamide
CID 53156563
2-[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 126476982
methyl 3-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-5,6-diphenylpyridazine-4-carboxylate
CID 2242118

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(5-methyl-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide (CID 50847281) is 2-(5-methyl-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(5-methyl-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(5-methyl-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide is Cc1nc(-c2ccccc2)cc2nn(CC(=O)Nc3cccc(C(F)(F)F)c3)c(=O)n12.
What is the InChIKey of 2-(5-methyl-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is KCFNAPGYJBAWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O2/c1-13-25-17(14-6-3-2-4-7-14)11-18-27-28(20(31)29(13)18)12-19(30)26-16-9-5-8-15(10-16)21(22,23)24/h2-11H,12H2,1H3,(H,26,30).
What are the key properties of 2-(5-methyl-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide?
2-(5-methyl-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 427.39 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 50847281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).