5-butyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-one

C14H13F3N4O — CID 70501276

IUPAC5-butyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
SMILESCCCCn1c(=O)c2nncn2c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C14H13F3N4O/c1-2-3-6-20-10-5-4-9(14(15,16)17)7-11(10)21-8-18-19-12(21)13(20)22/h4-5,7-8H,2-3,6H2,1H3
InChIKeyKUVBVOOBBYXDIE-UHFFFAOYSA-N
MW310.28 g/mol
LogP2.86
Rot. Bonds3

About 5-butyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-one

5-butyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-one (PubChem CID 70501276) has the molecular formula C14H13F3N4O and a molecular weight of 310.28 g/mol. Its IUPAC name is 5-butyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-one.

Molecular Properties

Compound Name5-butyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
PubChem CID70501276
Molecular FormulaC14H13F3N4O
Molecular Weight310.28 g/mol
Exact Mass310.10
IUPAC Name5-butyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
SMILESCCCCn1c(=O)c2nncn2c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C14H13F3N4O/c1-2-3-6-20-10-5-4-9(14(15,16)17)7-11(10)21-8-18-19-12(21)13(20)22/h4-5,7-8H,2-3,6H2,1H3
InChIKeyKUVBVOOBBYXDIE-UHFFFAOYSA-N
XLogP2.86
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
The IUPAC name of 5-butyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-one (CID 70501276) is 5-butyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-one.
What is the SMILES notation for 5-butyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
The canonical SMILES for 5-butyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-one is CCCCn1c(=O)c2nncn2c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 5-butyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
The InChIKey is KUVBVOOBBYXDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O/c1-2-3-6-20-10-5-4-9(14(15,16)17)7-11(10)21-8-18-19-12(21)13(20)22/h4-5,7-8H,2-3,6H2,1H3.
What are the key properties of 5-butyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
5-butyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-one has a molecular weight of 310.28 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-one is sourced from PubChem (CID 70501276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).