6-nitro-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C6H2F3N5O3 — CID 1415486

IUPAC6-nitro-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1c([N+](=O)[O-])cnc2nc(C(F)(F)F)[nH]n12
InChIInChI=1S/C6H2F3N5O3/c7-6(8,9)4-11-5-10-1-2(14(16)17)3(15)13(5)12-4/h1H,(H,10,11,12)
InChIKeyGTANJGLBIXKKEK-UHFFFAOYSA-N
MW249.11 g/mol
LogP0.34
Rot. Bonds1

About 6-nitro-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

6-nitro-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 1415486) has the molecular formula C6H2F3N5O3 and a molecular weight of 249.11 g/mol. Its IUPAC name is 6-nitro-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-nitro-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID1415486
Molecular FormulaC6H2F3N5O3
Molecular Weight249.11 g/mol
Exact Mass249.01
IUPAC Name6-nitro-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1c([N+](=O)[O-])cnc2nc(C(F)(F)F)[nH]n12
InChIInChI=1S/C6H2F3N5O3/c7-6(8,9)4-11-5-10-1-2(14(16)17)3(15)13(5)12-4/h1H,(H,10,11,12)
InChIKeyGTANJGLBIXKKEK-UHFFFAOYSA-N
XLogP0.34
TPSA106.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.11
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(6-bromoimidazo[1,2-a]pyridin-2-yl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 157152323
4-methyl-5-nitro-2-(trifluoromethyl)pyridine
CID 53414275
4,7-dinitro-2,6-bis(trifluoromethyl)-1H-benzimidazole
CID 159332947
sodium 6-nitro-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-4-id-7-one
CID 5196794
5-nitro-4-(trifluoromethyl)pyridin-3-ol
CID 131052344
5-[[4-(aminomethyl)phenoxy]methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 91225956
5-nitro-2,4-bis(2,2,2-trifluoroethoxy)pyridine
CID 12868380
4-chloro-5-nitro-2-(1,1,2,2,2-pentafluoroethyl)pyridine
CID 86811579
5-iodo-4-nitro-2-(trifluoromethyl)pyridine
CID 130782981
7-bromo-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 83903186
4-chloro-2-(difluoromethyl)-5-nitro-3-(trifluoromethyl)pyridine
CID 134661128
2-(difluoromethyl)-5-nitro-4-(trifluoromethyl)pyridin-3-amine
CID 134668880

Frequently Asked Questions

What is the IUPAC name of 6-nitro-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-nitro-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 1415486) is 6-nitro-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-nitro-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-nitro-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=c1c([N+](=O)[O-])cnc2nc(C(F)(F)F)[nH]n12.
What is the InChIKey of 6-nitro-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is GTANJGLBIXKKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2F3N5O3/c7-6(8,9)4-11-5-10-1-2(14(16)17)3(15)13(5)12-4/h1H,(H,10,11,12).
What are the key properties of 6-nitro-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
6-nitro-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 249.11 g/mol, XLogP of 0.34, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 1415486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).