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

C6HF3N5NaO3 — CID 5196794

IUPACsodium 6-nitro-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-4-id-7-one
SMILESO=c1c([N+](=O)[O-])c[n-]c2nc(C(F)(F)F)nn12.[Na+]
InChIInChI=1S/C6H2F3N5O3.Na/c7-6(8,9)4-11-5-10-1-2(14(16)17)3(15)13(5)12-4;/h1H,(H,10,11,12,15);/q;+1/p-1
InChIKeyXDPUNCSIKLPRQD-UHFFFAOYSA-M
MW271.09 g/mol
LogP-3.02
Rot. Bonds1

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

sodium 6-nitro-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-4-id-7-one (PubChem CID 5196794) has the molecular formula C6HF3N5NaO3 and a molecular weight of 271.09 g/mol. Its IUPAC name is sodium 6-nitro-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-4-id-7-one.

Molecular Properties

Compound Namesodium 6-nitro-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-4-id-7-one
PubChem CID5196794
Molecular FormulaC6HF3N5NaO3
Molecular Weight271.09 g/mol
Exact Mass270.99
IUPAC Namesodium 6-nitro-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-4-id-7-one
SMILESO=c1c([N+](=O)[O-])c[n-]c2nc(C(F)(F)F)nn12.[Na+]
InChIInChI=1S/C6H2F3N5O3.Na/c7-6(8,9)4-11-5-10-1-2(14(16)17)3(15)13(5)12-4;/h1H,(H,10,11,12,15);/q;+1/p-1
InChIKeyXDPUNCSIKLPRQD-UHFFFAOYSA-M
XLogP-3.02
TPSA104.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.09
LogP ≤ 5-3.02
H-Bond Donors ≤ 50
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

5-[(3-methyl-4-nitrophenyl)methyl]-1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-1,2,4-triazole
CID 87299242
6-nitro-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 1415486
1-[(5-methyl-4-nitrothiophen-2-yl)methyl]-3,5-bis(trifluoromethyl)-1,2,4-triazole
CID 57425807
2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-nitrobenzonitrile
CID 162245270
5-bromo-3-[2-bromo-6-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 152574784
5-methyl-1-[(4-nitrophenyl)methyl]-3-(trifluoromethyl)-1,2,4-triazole
CID 58370534
6-bromo-2-fluoro-3-nitropyridine
CID 119085951
6-bromo-3-nitro-2-(trifluoromethylsulfanyl)pyridine
CID 133097947
3,4-dinitro-5-(trifluoromethyl)benzenesulfonyl fluoride
CID 45274637
1-ethyl-4-nitro-3-(trifluoromethyl)pyrazole
CID 97182144
(2-nitrophenyl)methyl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 27030526
2-fluoro-3-iodo-5-nitro-6-(2,2,2-trifluoroethoxy)pyridine
CID 155234464

Frequently Asked Questions

What is the IUPAC name of sodium 6-nitro-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-4-id-7-one?
The IUPAC name of sodium 6-nitro-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-4-id-7-one (CID 5196794) is sodium 6-nitro-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-4-id-7-one.
What is the SMILES notation for sodium 6-nitro-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-4-id-7-one?
The canonical SMILES for sodium 6-nitro-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-4-id-7-one is O=c1c([N+](=O)[O-])c[n-]c2nc(C(F)(F)F)nn12.[Na+].
What is the InChIKey of sodium 6-nitro-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-4-id-7-one?
The InChIKey is XDPUNCSIKLPRQD-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H2F3N5O3.Na/c7-6(8,9)4-11-5-10-1-2(14(16)17)3(15)13(5)12-4;/h1H,(H,10,11,12,15);/q;+1/p-1.
What are the key properties of sodium 6-nitro-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-4-id-7-one?
sodium 6-nitro-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-4-id-7-one has a molecular weight of 271.09 g/mol, XLogP of -3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-nitro-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-4-id-7-one is sourced from PubChem (CID 5196794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).