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

C16H13F3N6O2 — CID 19438763

IUPAC8-(2-propylimidazol-1-yl)-7-(trifluoromethyl)-2,5-dihydro-[1,2,4]triazolo[4,3-a]quinoxaline-1,4-dione
SMILESCCCc1nccn1-c1cc2c(cc1C(F)(F)F)[nH]c(=O)c1n[nH]c(=O)n12
InChIInChI=1S/C16H13F3N6O2/c1-2-3-12-20-4-5-24(12)10-7-11-9(6-8(10)16(17,18)19)21-14(26)13-22-23-15(27)25(11)13/h4-7H,2-3H2,1H3,(H,21,26)(H,23,27)
InChIKeyCBQQYAPXKDJRIY-UHFFFAOYSA-N
MW378.31 g/mol
LogP2.02
Rot. Bonds3

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

8-(2-propylimidazol-1-yl)-7-(trifluoromethyl)-2,5-dihydro-[1,2,4]triazolo[4,3-a]quinoxaline-1,4-dione (PubChem CID 19438763) has the molecular formula C16H13F3N6O2 and a molecular weight of 378.31 g/mol. Its IUPAC name is 8-(2-propylimidazol-1-yl)-7-(trifluoromethyl)-2,5-dihydro-[1,2,4]triazolo[4,3-a]quinoxaline-1,4-dione.

Molecular Properties

Compound Name8-(2-propylimidazol-1-yl)-7-(trifluoromethyl)-2,5-dihydro-[1,2,4]triazolo[4,3-a]quinoxaline-1,4-dione
PubChem CID19438763
Molecular FormulaC16H13F3N6O2
Molecular Weight378.31 g/mol
Exact Mass378.11
IUPAC Name8-(2-propylimidazol-1-yl)-7-(trifluoromethyl)-2,5-dihydro-[1,2,4]triazolo[4,3-a]quinoxaline-1,4-dione
SMILESCCCc1nccn1-c1cc2c(cc1C(F)(F)F)[nH]c(=O)c1n[nH]c(=O)n12
InChIInChI=1S/C16H13F3N6O2/c1-2-3-12-20-4-5-24(12)10-7-11-9(6-8(10)16(17,18)19)21-14(26)13-22-23-15(27)25(11)13/h4-7H,2-3H2,1H3,(H,21,26)(H,23,27)
InChIKeyCBQQYAPXKDJRIY-UHFFFAOYSA-N
XLogP2.02
TPSA100.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(2-propylimidazol-1-yl)-7-(trifluoromethyl)-2,5-dihydro-[1,2,4]triazolo[4,3-a]quinoxaline-1,4-dione?
The IUPAC name of 8-(2-propylimidazol-1-yl)-7-(trifluoromethyl)-2,5-dihydro-[1,2,4]triazolo[4,3-a]quinoxaline-1,4-dione (CID 19438763) is 8-(2-propylimidazol-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-(2-propylimidazol-1-yl)-7-(trifluoromethyl)-2,5-dihydro-[1,2,4]triazolo[4,3-a]quinoxaline-1,4-dione?
The canonical SMILES for 8-(2-propylimidazol-1-yl)-7-(trifluoromethyl)-2,5-dihydro-[1,2,4]triazolo[4,3-a]quinoxaline-1,4-dione is CCCc1nccn1-c1cc2c(cc1C(F)(F)F)[nH]c(=O)c1n[nH]c(=O)n12.
What is the InChIKey of 8-(2-propylimidazol-1-yl)-7-(trifluoromethyl)-2,5-dihydro-[1,2,4]triazolo[4,3-a]quinoxaline-1,4-dione?
The InChIKey is CBQQYAPXKDJRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N6O2/c1-2-3-12-20-4-5-24(12)10-7-11-9(6-8(10)16(17,18)19)21-14(26)13-22-23-15(27)25(11)13/h4-7H,2-3H2,1H3,(H,21,26)(H,23,27).
What are the key properties of 8-(2-propylimidazol-1-yl)-7-(trifluoromethyl)-2,5-dihydro-[1,2,4]triazolo[4,3-a]quinoxaline-1,4-dione?
8-(2-propylimidazol-1-yl)-7-(trifluoromethyl)-2,5-dihydro-[1,2,4]triazolo[4,3-a]quinoxaline-1,4-dione has a molecular weight of 378.31 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-propylimidazol-1-yl)-7-(trifluoromethyl)-2,5-dihydro-[1,2,4]triazolo[4,3-a]quinoxaline-1,4-dione is sourced from PubChem (CID 19438763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).