ethyl 6-(4-fluoro-3-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine-2-carboxylate

C15H17FN4O3 — CID 165401287

IUPACethyl 6-(4-fluoro-3-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine-2-carboxylate
SMILESCCOC(=O)c1nc2n(n1)CC(c1ccc(F)c(OC)c1)NC2
InChIInChI=1S/C15H17FN4O3/c1-3-23-15(21)14-18-13-7-17-11(8-20(13)19-14)9-4-5-10(16)12(6-9)22-2/h4-6,11,17H,3,7-8H2,1-2H3
InChIKeyXCUSFMCWUADQJO-UHFFFAOYSA-N
MW320.32 g/mol
LogP1.45
Rot. Bonds4

About ethyl 6-(4-fluoro-3-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine-2-carboxylate

ethyl 6-(4-fluoro-3-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 165401287) has the molecular formula C15H17FN4O3 and a molecular weight of 320.32 g/mol. Its IUPAC name is ethyl 6-(4-fluoro-3-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-fluoro-3-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine-2-carboxylate
PubChem CID165401287
Molecular FormulaC15H17FN4O3
Molecular Weight320.32 g/mol
Exact Mass320.13
IUPAC Nameethyl 6-(4-fluoro-3-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine-2-carboxylate
SMILESCCOC(=O)c1nc2n(n1)CC(c1ccc(F)c(OC)c1)NC2
InChIInChI=1S/C15H17FN4O3/c1-3-23-15(21)14-18-13-7-17-11(8-20(13)19-14)9-4-5-10(16)12(6-9)22-2/h4-6,11,17H,3,7-8H2,1-2H3
InChIKeyXCUSFMCWUADQJO-UHFFFAOYSA-N
XLogP1.45
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-fluoro-3-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine-2-carboxylate?
The IUPAC name of ethyl 6-(4-fluoro-3-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine-2-carboxylate (CID 165401287) is ethyl 6-(4-fluoro-3-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine-2-carboxylate.
What is the SMILES notation for ethyl 6-(4-fluoro-3-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine-2-carboxylate?
The canonical SMILES for ethyl 6-(4-fluoro-3-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine-2-carboxylate is CCOC(=O)c1nc2n(n1)CC(c1ccc(F)c(OC)c1)NC2.
What is the InChIKey of ethyl 6-(4-fluoro-3-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine-2-carboxylate?
The InChIKey is XCUSFMCWUADQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4O3/c1-3-23-15(21)14-18-13-7-17-11(8-20(13)19-14)9-4-5-10(16)12(6-9)22-2/h4-6,11,17H,3,7-8H2,1-2H3.
What are the key properties of ethyl 6-(4-fluoro-3-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine-2-carboxylate?
ethyl 6-(4-fluoro-3-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 320.32 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-fluoro-3-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 165401287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).