7-methoxy-2-(2,2,2-trifluoroethoxymethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

C13H12F3N5O2 — CID 162684918

IUPAC7-methoxy-2-(2,2,2-trifluoroethoxymethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCOc1cccc2c1nc(N)n1nc(COCC(F)(F)F)nc21
InChIInChI=1S/C13H12F3N5O2/c1-22-8-4-2-3-7-10(8)19-12(17)21-11(7)18-9(20-21)5-23-6-13(14,15)16/h2-4H,5-6H2,1H3,(H2,17,19)
InChIKeyLITUXGXFNHYYAN-UHFFFAOYSA-N
MW327.27 g/mol
LogP1.95
Rot. Bonds4

About 7-methoxy-2-(2,2,2-trifluoroethoxymethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

7-methoxy-2-(2,2,2-trifluoroethoxymethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (PubChem CID 162684918) has the molecular formula C13H12F3N5O2 and a molecular weight of 327.27 g/mol. Its IUPAC name is 7-methoxy-2-(2,2,2-trifluoroethoxymethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.

Molecular Properties

Compound Name7-methoxy-2-(2,2,2-trifluoroethoxymethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
PubChem CID162684918
Molecular FormulaC13H12F3N5O2
Molecular Weight327.27 g/mol
Exact Mass327.09
IUPAC Name7-methoxy-2-(2,2,2-trifluoroethoxymethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCOc1cccc2c1nc(N)n1nc(COCC(F)(F)F)nc21
InChIInChI=1S/C13H12F3N5O2/c1-22-8-4-2-3-7-10(8)19-12(17)21-11(7)18-9(20-21)5-23-6-13(14,15)16/h2-4H,5-6H2,1H3,(H2,17,19)
InChIKeyLITUXGXFNHYYAN-UHFFFAOYSA-N
XLogP1.95
TPSA87.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2-(2,2,2-trifluoroethoxymethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The IUPAC name of 7-methoxy-2-(2,2,2-trifluoroethoxymethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (CID 162684918) is 7-methoxy-2-(2,2,2-trifluoroethoxymethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.
What is the SMILES notation for 7-methoxy-2-(2,2,2-trifluoroethoxymethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The canonical SMILES for 7-methoxy-2-(2,2,2-trifluoroethoxymethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is COc1cccc2c1nc(N)n1nc(COCC(F)(F)F)nc21.
What is the InChIKey of 7-methoxy-2-(2,2,2-trifluoroethoxymethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The InChIKey is LITUXGXFNHYYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N5O2/c1-22-8-4-2-3-7-10(8)19-12(17)21-11(7)18-9(20-21)5-23-6-13(14,15)16/h2-4H,5-6H2,1H3,(H2,17,19).
What are the key properties of 7-methoxy-2-(2,2,2-trifluoroethoxymethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
7-methoxy-2-(2,2,2-trifluoroethoxymethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine has a molecular weight of 327.27 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2-(2,2,2-trifluoroethoxymethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is sourced from PubChem (CID 162684918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).