ethyl 1-(4,6-dimethylpyrimidin-2-yl)triazole-4-carboxylate

C11H13N5O2 — CID 2768466

IUPACethyl 1-(4,6-dimethylpyrimidin-2-yl)triazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2nc(C)cc(C)n2)nn1
InChIInChI=1S/C11H13N5O2/c1-4-18-10(17)9-6-16(15-14-9)11-12-7(2)5-8(3)13-11/h5-6H,4H2,1-3H3
InChIKeyQFBPHAZGSSQKOU-UHFFFAOYSA-N
MW247.26 g/mol
LogP0.85
Rot. Bonds3

About ethyl 1-(4,6-dimethylpyrimidin-2-yl)triazole-4-carboxylate

ethyl 1-(4,6-dimethylpyrimidin-2-yl)triazole-4-carboxylate (PubChem CID 2768466) has the molecular formula C11H13N5O2 and a molecular weight of 247.26 g/mol. Its IUPAC name is ethyl 1-(4,6-dimethylpyrimidin-2-yl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4,6-dimethylpyrimidin-2-yl)triazole-4-carboxylate
PubChem CID2768466
Molecular FormulaC11H13N5O2
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC Nameethyl 1-(4,6-dimethylpyrimidin-2-yl)triazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2nc(C)cc(C)n2)nn1
InChIInChI=1S/C11H13N5O2/c1-4-18-10(17)9-6-16(15-14-9)11-12-7(2)5-8(3)13-11/h5-6H,4H2,1-3H3
InChIKeyQFBPHAZGSSQKOU-UHFFFAOYSA-N
XLogP0.85
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 ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4,6-dimethylpyrimidin-2-yl)triazole-4-carboxylate?
The IUPAC name of ethyl 1-(4,6-dimethylpyrimidin-2-yl)triazole-4-carboxylate (CID 2768466) is ethyl 1-(4,6-dimethylpyrimidin-2-yl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(4,6-dimethylpyrimidin-2-yl)triazole-4-carboxylate?
The canonical SMILES for ethyl 1-(4,6-dimethylpyrimidin-2-yl)triazole-4-carboxylate is CCOC(=O)c1cn(-c2nc(C)cc(C)n2)nn1.
What is the InChIKey of ethyl 1-(4,6-dimethylpyrimidin-2-yl)triazole-4-carboxylate?
The InChIKey is QFBPHAZGSSQKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2/c1-4-18-10(17)9-6-16(15-14-9)11-12-7(2)5-8(3)13-11/h5-6H,4H2,1-3H3.
What are the key properties of ethyl 1-(4,6-dimethylpyrimidin-2-yl)triazole-4-carboxylate?
ethyl 1-(4,6-dimethylpyrimidin-2-yl)triazole-4-carboxylate has a molecular weight of 247.26 g/mol, XLogP of 0.85, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4,6-dimethylpyrimidin-2-yl)triazole-4-carboxylate is sourced from PubChem (CID 2768466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).