ethyl 2-(4-methylphenyl)triazole-4-carboxylate

C12H13N3O2 — CID 23465197

IUPACethyl 2-(4-methylphenyl)triazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C)cc2)n1
InChIInChI=1S/C12H13N3O2/c1-3-17-12(16)11-8-13-15(14-11)10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3
InChIKeyXTPZNPHLKZWSER-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.75
Rot. Bonds3

About ethyl 2-(4-methylphenyl)triazole-4-carboxylate

ethyl 2-(4-methylphenyl)triazole-4-carboxylate (PubChem CID 23465197) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is ethyl 2-(4-methylphenyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-methylphenyl)triazole-4-carboxylate
PubChem CID23465197
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Nameethyl 2-(4-methylphenyl)triazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C)cc2)n1
InChIInChI=1S/C12H13N3O2/c1-3-17-12(16)11-8-13-15(14-11)10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3
InChIKeyXTPZNPHLKZWSER-UHFFFAOYSA-N
XLogP1.75
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[4-(bromomethyl)phenyl]triazole-4-carboxylate
CID 23465186
ethyl 2-(4-fluorophenyl)triazole-4-carboxylate;2-(4-fluorophenyl)triazole-4-carboxylic acid
CID 175783464
ethyl 2-propan-2-yltriazole-4-carboxylate
CID 58356328
ethyl 2-cyclobutyltriazole-4-carboxylate
CID 129164713
ethyl 1-(4-methylphenyl)-1,2,4-triazole-3-carboxylate
CID 71304242
ethyl 1-(4-methylphenyl)-5-propylpyrazole-4-carboxylate
CID 63235066
ethyl 2-(3-methoxypentan-3-yl)triazole-4-carboxylate
CID 141008948
ethyl 2-[(2,2-difluorocyclobutyl)methyl]triazole-4-carboxylate
CID 157031517
ethyl 5-cyclopropyl-1-(4-methylphenyl)pyrazole-4-carboxylate
CID 63235023
[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-phenyltriazole-4-carboxylate
CID 25476452
ethyl 5-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate
CID 91872786
ethyl 5-acetyl-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate
CID 851059

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methylphenyl)triazole-4-carboxylate?
The IUPAC name of ethyl 2-(4-methylphenyl)triazole-4-carboxylate (CID 23465197) is ethyl 2-(4-methylphenyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(4-methylphenyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 2-(4-methylphenyl)triazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(C)cc2)n1.
What is the InChIKey of ethyl 2-(4-methylphenyl)triazole-4-carboxylate?
The InChIKey is XTPZNPHLKZWSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-3-17-12(16)11-8-13-15(14-11)10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 2-(4-methylphenyl)triazole-4-carboxylate?
ethyl 2-(4-methylphenyl)triazole-4-carboxylate has a molecular weight of 231.25 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methylphenyl)triazole-4-carboxylate is sourced from PubChem (CID 23465197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).