ethyl 1-methyl-5-(6-methyl-2-pyridinyl)-1,2,4-triazole-3-carboxylate

C12H14N4O2 — CID 63381925

IUPACethyl 1-methyl-5-(6-methyl-2-pyridinyl)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(-c2cccc(C)n2)n(C)n1
InChIInChI=1S/C12H14N4O2/c1-4-18-12(17)10-14-11(16(3)15-10)9-7-5-6-8(2)13-9/h5-7H,4H2,1-3H3
InChIKeyOEJJITPXLARBLP-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.36
Rot. Bonds3

About ethyl 1-methyl-5-(6-methyl-2-pyridinyl)-1,2,4-triazole-3-carboxylate

ethyl 1-methyl-5-(6-methyl-2-pyridinyl)-1,2,4-triazole-3-carboxylate (PubChem CID 63381925) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is ethyl 1-methyl-5-(6-methyl-2-pyridinyl)-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-5-(6-methyl-2-pyridinyl)-1,2,4-triazole-3-carboxylate
PubChem CID63381925
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Nameethyl 1-methyl-5-(6-methyl-2-pyridinyl)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(-c2cccc(C)n2)n(C)n1
InChIInChI=1S/C12H14N4O2/c1-4-18-12(17)10-14-11(16(3)15-10)9-7-5-6-8(2)13-9/h5-7H,4H2,1-3H3
InChIKeyOEJJITPXLARBLP-UHFFFAOYSA-N
XLogP1.36
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-(2,3-difluorophenyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 63382336
ethyl 1-methyl-5-(thiadiazol-4-yl)-1,2,4-triazole-3-carboxylate
CID 65216252
ethyl 5-(3-methoxyphenyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 55182741
ethyl 1-methyl-5-naphthalen-2-yl-1,2,4-triazole-3-carboxylate
CID 63382046
ethyl 5-(3-cyanophenyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 55182921
ethyl 1-methyl-5-(3-methylimidazol-4-yl)-1,2,4-triazole-3-carboxylate
CID 103512045
ethyl 5-(1,5-dimethylpyrazol-4-yl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 55183640
ethyl 5-[5-(methoxymethyl)-1,2-oxazol-3-yl]-1-methyl-1,2,4-triazole-3-carboxylate
CID 66158183
ethyl 5-(2-methoxy-3-pyridinyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 55184011
ethyl 5-(3-ethyl-1-methylpyrazol-5-yl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 66122523
ethyl 4-methyl-2-(6-methyl-2-pyridinyl)pyrimidine-5-carboxylate
CID 102972377
ethyl 5-(3-methoxy-4-methylphenyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 63382531

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-5-(6-methyl-2-pyridinyl)-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 1-methyl-5-(6-methyl-2-pyridinyl)-1,2,4-triazole-3-carboxylate (CID 63381925) is ethyl 1-methyl-5-(6-methyl-2-pyridinyl)-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 1-methyl-5-(6-methyl-2-pyridinyl)-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 1-methyl-5-(6-methyl-2-pyridinyl)-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nc(-c2cccc(C)n2)n(C)n1.
What is the InChIKey of ethyl 1-methyl-5-(6-methyl-2-pyridinyl)-1,2,4-triazole-3-carboxylate?
The InChIKey is OEJJITPXLARBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-4-18-12(17)10-14-11(16(3)15-10)9-7-5-6-8(2)13-9/h5-7H,4H2,1-3H3.
What are the key properties of ethyl 1-methyl-5-(6-methyl-2-pyridinyl)-1,2,4-triazole-3-carboxylate?
ethyl 1-methyl-5-(6-methyl-2-pyridinyl)-1,2,4-triazole-3-carboxylate has a molecular weight of 246.27 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-5-(6-methyl-2-pyridinyl)-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 63381925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).