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

C13H7F3N6O2 — CID 19438769

IUPAC8-imidazol-1-yl-7-(trifluoromethyl)-2,5-dihydro-[1,2,4]triazolo[4,3-a]quinoxaline-1,4-dione
SMILESO=c1[nH]c2cc(C(F)(F)F)c(-n3ccnc3)cc2n2c(=O)[nH]nc12
InChIInChI=1S/C13H7F3N6O2/c14-13(15,16)6-3-7-9(4-8(6)21-2-1-17-5-21)22-10(11(23)18-7)19-20-12(22)24/h1-5H,(H,18,23)(H,20,24)
InChIKeyVIRBZWNWGBBDTL-UHFFFAOYSA-N
MW336.23 g/mol
LogP1.07
Rot. Bonds1

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

8-imidazol-1-yl-7-(trifluoromethyl)-2,5-dihydro-[1,2,4]triazolo[4,3-a]quinoxaline-1,4-dione (PubChem CID 19438769) has the molecular formula C13H7F3N6O2 and a molecular weight of 336.23 g/mol. Its IUPAC name is 8-imidazol-1-yl-7-(trifluoromethyl)-2,5-dihydro-[1,2,4]triazolo[4,3-a]quinoxaline-1,4-dione.

Molecular Properties

Compound Name8-imidazol-1-yl-7-(trifluoromethyl)-2,5-dihydro-[1,2,4]triazolo[4,3-a]quinoxaline-1,4-dione
PubChem CID19438769
Molecular FormulaC13H7F3N6O2
Molecular Weight336.23 g/mol
Exact Mass336.06
IUPAC Name8-imidazol-1-yl-7-(trifluoromethyl)-2,5-dihydro-[1,2,4]triazolo[4,3-a]quinoxaline-1,4-dione
SMILESO=c1[nH]c2cc(C(F)(F)F)c(-n3ccnc3)cc2n2c(=O)[nH]nc12
InChIInChI=1S/C13H7F3N6O2/c14-13(15,16)6-3-7-9(4-8(6)21-2-1-17-5-21)22-10(11(23)18-7)19-20-12(22)24/h1-5H,(H,18,23)(H,20,24)
InChIKeyVIRBZWNWGBBDTL-UHFFFAOYSA-N
XLogP1.07
TPSA100.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-imidazol-1-yl-7-(trifluoromethyl)-2,5-dihydro-[1,2,4]triazolo[4,3-a]quinoxaline-1,4-dione?
The IUPAC name of 8-imidazol-1-yl-7-(trifluoromethyl)-2,5-dihydro-[1,2,4]triazolo[4,3-a]quinoxaline-1,4-dione (CID 19438769) is 8-imidazol-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-imidazol-1-yl-7-(trifluoromethyl)-2,5-dihydro-[1,2,4]triazolo[4,3-a]quinoxaline-1,4-dione?
The canonical SMILES for 8-imidazol-1-yl-7-(trifluoromethyl)-2,5-dihydro-[1,2,4]triazolo[4,3-a]quinoxaline-1,4-dione is O=c1[nH]c2cc(C(F)(F)F)c(-n3ccnc3)cc2n2c(=O)[nH]nc12.
What is the InChIKey of 8-imidazol-1-yl-7-(trifluoromethyl)-2,5-dihydro-[1,2,4]triazolo[4,3-a]quinoxaline-1,4-dione?
The InChIKey is VIRBZWNWGBBDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N6O2/c14-13(15,16)6-3-7-9(4-8(6)21-2-1-17-5-21)22-10(11(23)18-7)19-20-12(22)24/h1-5H,(H,18,23)(H,20,24).
What are the key properties of 8-imidazol-1-yl-7-(trifluoromethyl)-2,5-dihydro-[1,2,4]triazolo[4,3-a]quinoxaline-1,4-dione?
8-imidazol-1-yl-7-(trifluoromethyl)-2,5-dihydro-[1,2,4]triazolo[4,3-a]quinoxaline-1,4-dione has a molecular weight of 336.23 g/mol, XLogP of 1.07, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-imidazol-1-yl-7-(trifluoromethyl)-2,5-dihydro-[1,2,4]triazolo[4,3-a]quinoxaline-1,4-dione is sourced from PubChem (CID 19438769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).