ethyl 5-methyl-1-pyridin-4-yltriazole-4-carboxylate

C11H12N4O2 — CID 101043740

IUPACethyl 5-methyl-1-pyridin-4-yltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2ccncc2)c1C
InChIInChI=1S/C11H12N4O2/c1-3-17-11(16)10-8(2)15(14-13-10)9-4-6-12-7-5-9/h4-7H,3H2,1-2H3
InChIKeyDOMSAGWJEBVAJG-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.15
Rot. Bonds3

About ethyl 5-methyl-1-pyridin-4-yltriazole-4-carboxylate

ethyl 5-methyl-1-pyridin-4-yltriazole-4-carboxylate (PubChem CID 101043740) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is ethyl 5-methyl-1-pyridin-4-yltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-1-pyridin-4-yltriazole-4-carboxylate
PubChem CID101043740
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Nameethyl 5-methyl-1-pyridin-4-yltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2ccncc2)c1C
InChIInChI=1S/C11H12N4O2/c1-3-17-11(16)10-8(2)15(14-13-10)9-4-6-12-7-5-9/h4-7H,3H2,1-2H3
InChIKeyDOMSAGWJEBVAJG-UHFFFAOYSA-N
XLogP1.15
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 43836208
ethyl 5-methyl-1-(4-phenylselanylphenyl)triazole-4-carboxylate
CID 102311928
ethyl 1-(3,4-difluorophenyl)-5-methyltriazole-4-carboxylate
CID 58191733
ethyl 4-(4-acetyl-5-methyltriazol-1-yl)benzoate
CID 82201484
1-(4-ethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 27655572
(4-chlorophenyl)methyl 1-(4-ethylphenyl)-5-methyltriazole-4-carboxylate
CID 50763975
ethyl 5-amino-1-[4-(pyridine-4-carbonylamino)phenyl]triazole-4-carboxylate
CID 17039291
ethyl 5-amino-1-(4-carbamoylphenyl)triazole-4-carboxylate
CID 82195352
diethyl 1-(4-chlorophenyl)triazole-4,5-dicarboxylate
CID 7184900
ethyl 1-(3-chloro-2-methylphenyl)-5-methyltriazole-4-carboxylate
CID 43836315
ethyl 1,5-dimethyltriazole-4-carboxylate
CID 14969764
ethyl 5-amino-1-(4-tert-butylphenyl)triazole-4-carboxylate
CID 82198156

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-1-pyridin-4-yltriazole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-1-pyridin-4-yltriazole-4-carboxylate (CID 101043740) is ethyl 5-methyl-1-pyridin-4-yltriazole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-1-pyridin-4-yltriazole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-1-pyridin-4-yltriazole-4-carboxylate is CCOC(=O)c1nnn(-c2ccncc2)c1C.
What is the InChIKey of ethyl 5-methyl-1-pyridin-4-yltriazole-4-carboxylate?
The InChIKey is DOMSAGWJEBVAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-3-17-11(16)10-8(2)15(14-13-10)9-4-6-12-7-5-9/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 5-methyl-1-pyridin-4-yltriazole-4-carboxylate?
ethyl 5-methyl-1-pyridin-4-yltriazole-4-carboxylate has a molecular weight of 232.24 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-1-pyridin-4-yltriazole-4-carboxylate is sourced from PubChem (CID 101043740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).