7-(4-methyl-3-nitrophenyl)-3-(trifluoromethyl)imidazo[1,2-b][1,2,4]triazine

C13H8F3N5O2 — CID 22240094

IUPAC7-(4-methyl-3-nitrophenyl)-3-(trifluoromethyl)imidazo[1,2-b][1,2,4]triazine
SMILESCc1ccc(-c2cnc3nc(C(F)(F)F)cnn23)cc1[N+](=O)[O-]
InChIInChI=1S/C13H8F3N5O2/c1-7-2-3-8(4-9(7)21(22)23)10-5-17-12-19-11(13(14,15)16)6-18-20(10)12/h2-6H,1H3
InChIKeyXKTQPPGIOVXXPI-UHFFFAOYSA-N
MW323.23 g/mol
LogP3.03
Rot. Bonds2

About 7-(4-methyl-3-nitrophenyl)-3-(trifluoromethyl)imidazo[1,2-b][1,2,4]triazine

7-(4-methyl-3-nitrophenyl)-3-(trifluoromethyl)imidazo[1,2-b][1,2,4]triazine (PubChem CID 22240094) has the molecular formula C13H8F3N5O2 and a molecular weight of 323.23 g/mol. Its IUPAC name is 7-(4-methyl-3-nitrophenyl)-3-(trifluoromethyl)imidazo[1,2-b][1,2,4]triazine.

Molecular Properties

Compound Name7-(4-methyl-3-nitrophenyl)-3-(trifluoromethyl)imidazo[1,2-b][1,2,4]triazine
PubChem CID22240094
Molecular FormulaC13H8F3N5O2
Molecular Weight323.23 g/mol
Exact Mass323.06
IUPAC Name7-(4-methyl-3-nitrophenyl)-3-(trifluoromethyl)imidazo[1,2-b][1,2,4]triazine
SMILESCc1ccc(-c2cnc3nc(C(F)(F)F)cnn23)cc1[N+](=O)[O-]
InChIInChI=1S/C13H8F3N5O2/c1-7-2-3-8(4-9(7)21(22)23)10-5-17-12-19-11(13(14,15)16)6-18-20(10)12/h2-6H,1H3
InChIKeyXKTQPPGIOVXXPI-UHFFFAOYSA-N
XLogP3.03
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 53.03
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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Frequently Asked Questions

What is the IUPAC name of 7-(4-methyl-3-nitrophenyl)-3-(trifluoromethyl)imidazo[1,2-b][1,2,4]triazine?
The IUPAC name of 7-(4-methyl-3-nitrophenyl)-3-(trifluoromethyl)imidazo[1,2-b][1,2,4]triazine (CID 22240094) is 7-(4-methyl-3-nitrophenyl)-3-(trifluoromethyl)imidazo[1,2-b][1,2,4]triazine.
What is the SMILES notation for 7-(4-methyl-3-nitrophenyl)-3-(trifluoromethyl)imidazo[1,2-b][1,2,4]triazine?
The canonical SMILES for 7-(4-methyl-3-nitrophenyl)-3-(trifluoromethyl)imidazo[1,2-b][1,2,4]triazine is Cc1ccc(-c2cnc3nc(C(F)(F)F)cnn23)cc1[N+](=O)[O-].
What is the InChIKey of 7-(4-methyl-3-nitrophenyl)-3-(trifluoromethyl)imidazo[1,2-b][1,2,4]triazine?
The InChIKey is XKTQPPGIOVXXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N5O2/c1-7-2-3-8(4-9(7)21(22)23)10-5-17-12-19-11(13(14,15)16)6-18-20(10)12/h2-6H,1H3.
What are the key properties of 7-(4-methyl-3-nitrophenyl)-3-(trifluoromethyl)imidazo[1,2-b][1,2,4]triazine?
7-(4-methyl-3-nitrophenyl)-3-(trifluoromethyl)imidazo[1,2-b][1,2,4]triazine has a molecular weight of 323.23 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methyl-3-nitrophenyl)-3-(trifluoromethyl)imidazo[1,2-b][1,2,4]triazine is sourced from PubChem (CID 22240094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).