ethyl 1-(2,6-dimethylphenyl)triazole-4-carboxylate

C13H15N3O2 — CID 122241147

IUPACethyl 1-(2,6-dimethylphenyl)triazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2c(C)cccc2C)nn1
InChIInChI=1S/C13H15N3O2/c1-4-18-13(17)11-8-16(15-14-11)12-9(2)6-5-7-10(12)3/h5-8H,4H2,1-3H3
InChIKeyACXDUIIXWMHWBM-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.06
Rot. Bonds3

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

ethyl 1-(2,6-dimethylphenyl)triazole-4-carboxylate (PubChem CID 122241147) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is ethyl 1-(2,6-dimethylphenyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,6-dimethylphenyl)triazole-4-carboxylate
PubChem CID122241147
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Nameethyl 1-(2,6-dimethylphenyl)triazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2c(C)cccc2C)nn1
InChIInChI=1S/C13H15N3O2/c1-4-18-13(17)11-8-16(15-14-11)12-9(2)6-5-7-10(12)3/h5-8H,4H2,1-3H3
InChIKeyACXDUIIXWMHWBM-UHFFFAOYSA-N
XLogP2.06
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(2-fluoro-3-methylphenyl)triazole-4-carboxylate
CID 165488851
ethyl 1-(3-fluoro-2-methylphenyl)triazole-4-carboxylate
CID 122241161
ethyl 1-(5-chloro-2-methylphenyl)triazole-4-carboxylate
CID 122241259
ethyl 1-(3,4-dichlorophenyl)triazole-4-carboxylate
CID 122241367
ethyl 1-(4-methoxycarbonylphenyl)triazole-4-carboxylate
CID 122241318
ethyl 1-(4-methyl-2-pyridinyl)triazole-4-carboxylate
CID 15459344
lithium;ethyl 1-(3-methoxyphenyl)triazole-4-carboxylate;1-(3-methoxyphenyl)triazole-4-carboxylic acid;hydroxide
CID 159859815
ethyl 1-(8-acetamidonaphthalen-1-yl)triazole-4-carboxylate
CID 101073511
ethyl 1-tert-butyltriazole-4-carboxylate
CID 13399237
ethyl 1-(4-fluoro-3-methoxyphenyl)triazole-4-carboxylate
CID 122241254
1-[1-(2,6-dimethylphenyl)triazol-4-yl]propan-1-ol
CID 136572305
ethyl 1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)triazole-4-carboxylate
CID 137049407

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,6-dimethylphenyl)triazole-4-carboxylate?
The IUPAC name of ethyl 1-(2,6-dimethylphenyl)triazole-4-carboxylate (CID 122241147) is ethyl 1-(2,6-dimethylphenyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(2,6-dimethylphenyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 1-(2,6-dimethylphenyl)triazole-4-carboxylate is CCOC(=O)c1cn(-c2c(C)cccc2C)nn1.
What is the InChIKey of ethyl 1-(2,6-dimethylphenyl)triazole-4-carboxylate?
The InChIKey is ACXDUIIXWMHWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-4-18-13(17)11-8-16(15-14-11)12-9(2)6-5-7-10(12)3/h5-8H,4H2,1-3H3.
What are the key properties of ethyl 1-(2,6-dimethylphenyl)triazole-4-carboxylate?
ethyl 1-(2,6-dimethylphenyl)triazole-4-carboxylate has a molecular weight of 245.28 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,6-dimethylphenyl)triazole-4-carboxylate is sourced from PubChem (CID 122241147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).