5-(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-3-(trifluoromethyl)pyridin-2-amine

C21H13F3N6 — CID 141324046

IUPAC5-(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-3-(trifluoromethyl)pyridin-2-amine
SMILESNc1ncc(-c2ccc3ncc4nnc(-c5ccccc5)n4c3c2)cc1C(F)(F)F
InChIInChI=1S/C21H13F3N6/c22-21(23,24)15-8-14(10-27-19(15)25)13-6-7-16-17(9-13)30-18(11-26-16)28-29-20(30)12-4-2-1-3-5-12/h1-11H,(H2,25,27)
InChIKeySXYNKNOOTFKYHT-UHFFFAOYSA-N
MW406.37 g/mol
LogP4.61
Rot. Bonds2

About 5-(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-3-(trifluoromethyl)pyridin-2-amine

5-(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-3-(trifluoromethyl)pyridin-2-amine (PubChem CID 141324046) has the molecular formula C21H13F3N6 and a molecular weight of 406.37 g/mol. Its IUPAC name is 5-(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-3-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-3-(trifluoromethyl)pyridin-2-amine
PubChem CID141324046
Molecular FormulaC21H13F3N6
Molecular Weight406.37 g/mol
Exact Mass406.12
IUPAC Name5-(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-3-(trifluoromethyl)pyridin-2-amine
SMILESNc1ncc(-c2ccc3ncc4nnc(-c5ccccc5)n4c3c2)cc1C(F)(F)F
InChIInChI=1S/C21H13F3N6/c22-21(23,24)15-8-14(10-27-19(15)25)13-6-7-16-17(9-13)30-18(11-26-16)28-29-20(30)12-4-2-1-3-5-12/h1-11H,(H2,25,27)
InChIKeySXYNKNOOTFKYHT-UHFFFAOYSA-N
XLogP4.61
TPSA81.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.37
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-3-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 5-(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-3-(trifluoromethyl)pyridin-2-amine (CID 141324046) is 5-(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-3-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 5-(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-3-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 5-(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-3-(trifluoromethyl)pyridin-2-amine is Nc1ncc(-c2ccc3ncc4nnc(-c5ccccc5)n4c3c2)cc1C(F)(F)F.
What is the InChIKey of 5-(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-3-(trifluoromethyl)pyridin-2-amine?
The InChIKey is SXYNKNOOTFKYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N6/c22-21(23,24)15-8-14(10-27-19(15)25)13-6-7-16-17(9-13)30-18(11-26-16)28-29-20(30)12-4-2-1-3-5-12/h1-11H,(H2,25,27).
What are the key properties of 5-(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-3-(trifluoromethyl)pyridin-2-amine?
5-(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-3-(trifluoromethyl)pyridin-2-amine has a molecular weight of 406.37 g/mol, XLogP of 4.61, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-3-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 141324046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).