ethyl 1-methyl-5-(5-methylpyrazin-2-yl)-1,2,4-triazole-3-carboxylate

C11H13N5O2 — CID 55182922

IUPACethyl 1-methyl-5-(5-methylpyrazin-2-yl)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(-c2cnc(C)cn2)n(C)n1
InChIInChI=1S/C11H13N5O2/c1-4-18-11(17)9-14-10(16(3)15-9)8-6-12-7(2)5-13-8/h5-6H,4H2,1-3H3
InChIKeyWJQXLYWQGPOXGZ-UHFFFAOYSA-N
MW247.26 g/mol
LogP0.76
Rot. Bonds3

About ethyl 1-methyl-5-(5-methylpyrazin-2-yl)-1,2,4-triazole-3-carboxylate

ethyl 1-methyl-5-(5-methylpyrazin-2-yl)-1,2,4-triazole-3-carboxylate (PubChem CID 55182922) has the molecular formula C11H13N5O2 and a molecular weight of 247.26 g/mol. Its IUPAC name is ethyl 1-methyl-5-(5-methylpyrazin-2-yl)-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-5-(5-methylpyrazin-2-yl)-1,2,4-triazole-3-carboxylate
PubChem CID55182922
Molecular FormulaC11H13N5O2
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC Nameethyl 1-methyl-5-(5-methylpyrazin-2-yl)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(-c2cnc(C)cn2)n(C)n1
InChIInChI=1S/C11H13N5O2/c1-4-18-11(17)9-14-10(16(3)15-9)8-6-12-7(2)5-13-8/h5-6H,4H2,1-3H3
InChIKeyWJQXLYWQGPOXGZ-UHFFFAOYSA-N
XLogP0.76
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-5-(5-methylpyrazin-2-yl)-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 1-methyl-5-(5-methylpyrazin-2-yl)-1,2,4-triazole-3-carboxylate (CID 55182922) is ethyl 1-methyl-5-(5-methylpyrazin-2-yl)-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 1-methyl-5-(5-methylpyrazin-2-yl)-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 1-methyl-5-(5-methylpyrazin-2-yl)-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nc(-c2cnc(C)cn2)n(C)n1.
What is the InChIKey of ethyl 1-methyl-5-(5-methylpyrazin-2-yl)-1,2,4-triazole-3-carboxylate?
The InChIKey is WJQXLYWQGPOXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2/c1-4-18-11(17)9-14-10(16(3)15-9)8-6-12-7(2)5-13-8/h5-6H,4H2,1-3H3.
What are the key properties of ethyl 1-methyl-5-(5-methylpyrazin-2-yl)-1,2,4-triazole-3-carboxylate?
ethyl 1-methyl-5-(5-methylpyrazin-2-yl)-1,2,4-triazole-3-carboxylate has a molecular weight of 247.26 g/mol, XLogP of 0.76, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-5-(5-methylpyrazin-2-yl)-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 55182922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).