8-(2-ethyl-4-methylimidazol-1-yl)-1,4-dioxo-2,5-dihydro-[1,2,4]triazolo[4,3-a]quinoxaline-7-carbonitrile

C16H13N7O2 — CID 19438788

IUPAC8-(2-ethyl-4-methylimidazol-1-yl)-1,4-dioxo-2,5-dihydro-[1,2,4]triazolo[4,3-a]quinoxaline-7-carbonitrile
SMILESCCc1nc(C)cn1-c1cc2c(cc1C#N)[nH]c(=O)c1n[nH]c(=O)n12
InChIInChI=1S/C16H13N7O2/c1-3-13-18-8(2)7-22(13)11-5-12-10(4-9(11)6-17)19-15(24)14-20-21-16(25)23(12)14/h4-5,7H,3H2,1-2H3,(H,19,24)(H,21,25)
InChIKeyDKSKNZUPDLVGGU-UHFFFAOYSA-N
MW335.33 g/mol
LogP0.79
Rot. Bonds2

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

8-(2-ethyl-4-methylimidazol-1-yl)-1,4-dioxo-2,5-dihydro-[1,2,4]triazolo[4,3-a]quinoxaline-7-carbonitrile (PubChem CID 19438788) has the molecular formula C16H13N7O2 and a molecular weight of 335.33 g/mol. Its IUPAC name is 8-(2-ethyl-4-methylimidazol-1-yl)-1,4-dioxo-2,5-dihydro-[1,2,4]triazolo[4,3-a]quinoxaline-7-carbonitrile.

Molecular Properties

Compound Name8-(2-ethyl-4-methylimidazol-1-yl)-1,4-dioxo-2,5-dihydro-[1,2,4]triazolo[4,3-a]quinoxaline-7-carbonitrile
PubChem CID19438788
Molecular FormulaC16H13N7O2
Molecular Weight335.33 g/mol
Exact Mass335.11
IUPAC Name8-(2-ethyl-4-methylimidazol-1-yl)-1,4-dioxo-2,5-dihydro-[1,2,4]triazolo[4,3-a]quinoxaline-7-carbonitrile
SMILESCCc1nc(C)cn1-c1cc2c(cc1C#N)[nH]c(=O)c1n[nH]c(=O)n12
InChIInChI=1S/C16H13N7O2/c1-3-13-18-8(2)7-22(13)11-5-12-10(4-9(11)6-17)19-15(24)14-20-21-16(25)23(12)14/h4-5,7H,3H2,1-2H3,(H,19,24)(H,21,25)
InChIKeyDKSKNZUPDLVGGU-UHFFFAOYSA-N
XLogP0.79
TPSA124.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(2-ethyl-4-methylimidazol-1-yl)-1,4-dioxo-2,5-dihydro-[1,2,4]triazolo[4,3-a]quinoxaline-7-carbonitrile?
The IUPAC name of 8-(2-ethyl-4-methylimidazol-1-yl)-1,4-dioxo-2,5-dihydro-[1,2,4]triazolo[4,3-a]quinoxaline-7-carbonitrile (CID 19438788) is 8-(2-ethyl-4-methylimidazol-1-yl)-1,4-dioxo-2,5-dihydro-[1,2,4]triazolo[4,3-a]quinoxaline-7-carbonitrile.
What is the SMILES notation for 8-(2-ethyl-4-methylimidazol-1-yl)-1,4-dioxo-2,5-dihydro-[1,2,4]triazolo[4,3-a]quinoxaline-7-carbonitrile?
The canonical SMILES for 8-(2-ethyl-4-methylimidazol-1-yl)-1,4-dioxo-2,5-dihydro-[1,2,4]triazolo[4,3-a]quinoxaline-7-carbonitrile is CCc1nc(C)cn1-c1cc2c(cc1C#N)[nH]c(=O)c1n[nH]c(=O)n12.
What is the InChIKey of 8-(2-ethyl-4-methylimidazol-1-yl)-1,4-dioxo-2,5-dihydro-[1,2,4]triazolo[4,3-a]quinoxaline-7-carbonitrile?
The InChIKey is DKSKNZUPDLVGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N7O2/c1-3-13-18-8(2)7-22(13)11-5-12-10(4-9(11)6-17)19-15(24)14-20-21-16(25)23(12)14/h4-5,7H,3H2,1-2H3,(H,19,24)(H,21,25).
What are the key properties of 8-(2-ethyl-4-methylimidazol-1-yl)-1,4-dioxo-2,5-dihydro-[1,2,4]triazolo[4,3-a]quinoxaline-7-carbonitrile?
8-(2-ethyl-4-methylimidazol-1-yl)-1,4-dioxo-2,5-dihydro-[1,2,4]triazolo[4,3-a]quinoxaline-7-carbonitrile has a molecular weight of 335.33 g/mol, XLogP of 0.79, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-ethyl-4-methylimidazol-1-yl)-1,4-dioxo-2,5-dihydro-[1,2,4]triazolo[4,3-a]quinoxaline-7-carbonitrile is sourced from PubChem (CID 19438788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).