8-(5-methylimidazol-1-yl)-7-(trifluoromethyl)-2,5-dihydro-[1,2,4]triazolo[4,3-a]quinoxaline-1,4-dione

C14H9F3N6O2 — CID 19438760

IUPAC8-(5-methylimidazol-1-yl)-7-(trifluoromethyl)-2,5-dihydro-[1,2,4]triazolo[4,3-a]quinoxaline-1,4-dione
SMILESCc1cncn1-c1cc2c(cc1C(F)(F)F)[nH]c(=O)c1n[nH]c(=O)n12
InChIInChI=1S/C14H9F3N6O2/c1-6-4-18-5-22(6)9-3-10-8(2-7(9)14(15,16)17)19-12(24)11-20-21-13(25)23(10)11/h2-5H,1H3,(H,19,24)(H,21,25)
InChIKeyPMCJMZMFHAJSPG-UHFFFAOYSA-N
MW350.26 g/mol
LogP1.38
Rot. Bonds1

About 8-(5-methylimidazol-1-yl)-7-(trifluoromethyl)-2,5-dihydro-[1,2,4]triazolo[4,3-a]quinoxaline-1,4-dione

8-(5-methylimidazol-1-yl)-7-(trifluoromethyl)-2,5-dihydro-[1,2,4]triazolo[4,3-a]quinoxaline-1,4-dione (PubChem CID 19438760) has the molecular formula C14H9F3N6O2 and a molecular weight of 350.26 g/mol. Its IUPAC name is 8-(5-methylimidazol-1-yl)-7-(trifluoromethyl)-2,5-dihydro-[1,2,4]triazolo[4,3-a]quinoxaline-1,4-dione.

Molecular Properties

Compound Name8-(5-methylimidazol-1-yl)-7-(trifluoromethyl)-2,5-dihydro-[1,2,4]triazolo[4,3-a]quinoxaline-1,4-dione
PubChem CID19438760
Molecular FormulaC14H9F3N6O2
Molecular Weight350.26 g/mol
Exact Mass350.07
IUPAC Name8-(5-methylimidazol-1-yl)-7-(trifluoromethyl)-2,5-dihydro-[1,2,4]triazolo[4,3-a]quinoxaline-1,4-dione
SMILESCc1cncn1-c1cc2c(cc1C(F)(F)F)[nH]c(=O)c1n[nH]c(=O)n12
InChIInChI=1S/C14H9F3N6O2/c1-6-4-18-5-22(6)9-3-10-8(2-7(9)14(15,16)17)19-12(24)11-20-21-13(25)23(10)11/h2-5H,1H3,(H,19,24)(H,21,25)
InChIKeyPMCJMZMFHAJSPG-UHFFFAOYSA-N
XLogP1.38
TPSA100.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(5-methylimidazol-1-yl)-7-(trifluoromethyl)-2,5-dihydro-[1,2,4]triazolo[4,3-a]quinoxaline-1,4-dione?
The IUPAC name of 8-(5-methylimidazol-1-yl)-7-(trifluoromethyl)-2,5-dihydro-[1,2,4]triazolo[4,3-a]quinoxaline-1,4-dione (CID 19438760) is 8-(5-methylimidazol-1-yl)-7-(trifluoromethyl)-2,5-dihydro-[1,2,4]triazolo[4,3-a]quinoxaline-1,4-dione.
What is the SMILES notation for 8-(5-methylimidazol-1-yl)-7-(trifluoromethyl)-2,5-dihydro-[1,2,4]triazolo[4,3-a]quinoxaline-1,4-dione?
The canonical SMILES for 8-(5-methylimidazol-1-yl)-7-(trifluoromethyl)-2,5-dihydro-[1,2,4]triazolo[4,3-a]quinoxaline-1,4-dione is Cc1cncn1-c1cc2c(cc1C(F)(F)F)[nH]c(=O)c1n[nH]c(=O)n12.
What is the InChIKey of 8-(5-methylimidazol-1-yl)-7-(trifluoromethyl)-2,5-dihydro-[1,2,4]triazolo[4,3-a]quinoxaline-1,4-dione?
The InChIKey is PMCJMZMFHAJSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N6O2/c1-6-4-18-5-22(6)9-3-10-8(2-7(9)14(15,16)17)19-12(24)11-20-21-13(25)23(10)11/h2-5H,1H3,(H,19,24)(H,21,25).
What are the key properties of 8-(5-methylimidazol-1-yl)-7-(trifluoromethyl)-2,5-dihydro-[1,2,4]triazolo[4,3-a]quinoxaline-1,4-dione?
8-(5-methylimidazol-1-yl)-7-(trifluoromethyl)-2,5-dihydro-[1,2,4]triazolo[4,3-a]quinoxaline-1,4-dione has a molecular weight of 350.26 g/mol, XLogP of 1.38, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-methylimidazol-1-yl)-7-(trifluoromethyl)-2,5-dihydro-[1,2,4]triazolo[4,3-a]quinoxaline-1,4-dione is sourced from PubChem (CID 19438760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).