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

C11H12N4O2 — CID 55184918

IUPACethyl 3-(3-methyl-2-pyridinyl)-1H-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2ncccc2C)n[nH]1
InChIInChI=1S/C11H12N4O2/c1-3-17-11(16)10-13-9(14-15-10)8-7(2)5-4-6-12-8/h4-6H,3H2,1-2H3,(H,13,14,15)
InChIKeyCFQQVEOJVJWKGF-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.35
Rot. Bonds3

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

ethyl 3-(3-methyl-2-pyridinyl)-1H-1,2,4-triazole-5-carboxylate (PubChem CID 55184918) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is ethyl 3-(3-methyl-2-pyridinyl)-1H-1,2,4-triazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-methyl-2-pyridinyl)-1H-1,2,4-triazole-5-carboxylate
PubChem CID55184918
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Nameethyl 3-(3-methyl-2-pyridinyl)-1H-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2ncccc2C)n[nH]1
InChIInChI=1S/C11H12N4O2/c1-3-17-11(16)10-13-9(14-15-10)8-7(2)5-4-6-12-8/h4-6H,3H2,1-2H3,(H,13,14,15)
InChIKeyCFQQVEOJVJWKGF-UHFFFAOYSA-N
XLogP1.35
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-pyridin-3-yl-1H-1,2,4-triazole-5-carboxylate
CID 63381274
ethyl 3-(2-amino-5-methylphenyl)-1H-1,2,4-triazole-5-carboxylate
CID 66288201
ethyl 3-[2-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-carboxylate
CID 63381732
ethyl 3-[4-(methylamino)phenyl]-1H-1,2,4-triazole-5-carboxylate
CID 104699013
ethyl 3-(4-tert-butylphenyl)-1H-1,2,4-triazole-5-carboxylate
CID 63381643
ethyl 3-(2,5-difluorophenyl)-1H-1,2,4-triazole-5-carboxylate
CID 63381416
ethyl 3-(4-amino-3,5-dichlorophenyl)-1H-1,2,4-triazole-5-carboxylate
CID 82832838
ethyl 3-(1-methylimidazol-4-yl)-1H-1,2,4-triazole-5-carboxylate
CID 107974726
ethyl 3-(2-amino-5-iodophenyl)-1H-1,2,4-triazole-5-carboxylate
CID 66287784
ethyl 3-(2-methoxy-5-methylphenyl)-1H-1,2,4-triazole-5-carboxylate
CID 63381782
ethyl 3-(3-propoxyphenyl)-1H-1,2,4-triazole-5-carboxylate
CID 63381918
ethyl 3-(2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-carboxylate
CID 63381738

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-methyl-2-pyridinyl)-1H-1,2,4-triazole-5-carboxylate?
The IUPAC name of ethyl 3-(3-methyl-2-pyridinyl)-1H-1,2,4-triazole-5-carboxylate (CID 55184918) is ethyl 3-(3-methyl-2-pyridinyl)-1H-1,2,4-triazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(3-methyl-2-pyridinyl)-1H-1,2,4-triazole-5-carboxylate?
The canonical SMILES for ethyl 3-(3-methyl-2-pyridinyl)-1H-1,2,4-triazole-5-carboxylate is CCOC(=O)c1nc(-c2ncccc2C)n[nH]1.
What is the InChIKey of ethyl 3-(3-methyl-2-pyridinyl)-1H-1,2,4-triazole-5-carboxylate?
The InChIKey is CFQQVEOJVJWKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-3-17-11(16)10-13-9(14-15-10)8-7(2)5-4-6-12-8/h4-6H,3H2,1-2H3,(H,13,14,15).
What are the key properties of ethyl 3-(3-methyl-2-pyridinyl)-1H-1,2,4-triazole-5-carboxylate?
ethyl 3-(3-methyl-2-pyridinyl)-1H-1,2,4-triazole-5-carboxylate has a molecular weight of 232.24 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-methyl-2-pyridinyl)-1H-1,2,4-triazole-5-carboxylate is sourced from PubChem (CID 55184918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).