ethyl 5-(2,3,5,6-tetramethylphenyl)-2H-triazole-4-carboxylate

C15H19N3O2 — CID 169400217

IUPACethyl 5-(2,3,5,6-tetramethylphenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1c(C)c(C)cc(C)c1C
InChIInChI=1S/C15H19N3O2/c1-6-20-15(19)14-13(16-18-17-14)12-10(4)8(2)7-9(3)11(12)5/h7H,6H2,1-5H3,(H,16,17,18)
InChIKeyKAIYYIGHWRVMAH-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.88
Rot. Bonds3

About ethyl 5-(2,3,5,6-tetramethylphenyl)-2H-triazole-4-carboxylate

ethyl 5-(2,3,5,6-tetramethylphenyl)-2H-triazole-4-carboxylate (PubChem CID 169400217) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is ethyl 5-(2,3,5,6-tetramethylphenyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2,3,5,6-tetramethylphenyl)-2H-triazole-4-carboxylate
PubChem CID169400217
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Nameethyl 5-(2,3,5,6-tetramethylphenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1c(C)c(C)cc(C)c1C
InChIInChI=1S/C15H19N3O2/c1-6-20-15(19)14-13(16-18-17-14)12-10(4)8(2)7-9(3)11(12)5/h7H,6H2,1-5H3,(H,16,17,18)
InChIKeyKAIYYIGHWRVMAH-UHFFFAOYSA-N
XLogP2.88
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-(4-methyl-1H-pyrazol-5-yl)-2H-triazole-4-carboxylate
CID 165466848
ethyl 5-(4-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate
CID 169399097
ethyl 5-(4-bromo-2-methylphenyl)-2H-triazole-4-carboxylate
CID 169399200
ethyl 5-(2,6-dichloro-4-nitrophenyl)-2H-triazole-4-carboxylate
CID 169401683
ethyl 5-(1-methylimidazol-4-yl)-2H-triazole-4-carboxylate
CID 165462445
ethyl 5-(2,3-difluoro-4-methylphenyl)-2H-triazole-4-carboxylate
CID 169401605
ethyl 5-(3,5-dibromo-4-hydroxyphenyl)-2H-triazole-4-carboxylate
CID 169398985
ethyl 5-(2-fluoro-4,6-dimethoxyphenyl)-2H-triazole-4-carboxylate
CID 169401502
ethyl 5-(2-hydroxy-5-iodo-3-methylphenyl)-2H-triazole-4-carboxylate
CID 169399927
ethyl 5-(3,4-difluorophenyl)-2H-triazole-4-carboxylate
CID 169399055
ethyl 5-(4-methylsulfonylphenyl)-2H-triazole-4-carboxylate
CID 169398981
ethyl 5-(3,5-dichloro-2-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169400413

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,3,5,6-tetramethylphenyl)-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-(2,3,5,6-tetramethylphenyl)-2H-triazole-4-carboxylate (CID 169400217) is ethyl 5-(2,3,5,6-tetramethylphenyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(2,3,5,6-tetramethylphenyl)-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(2,3,5,6-tetramethylphenyl)-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1c(C)c(C)cc(C)c1C.
What is the InChIKey of ethyl 5-(2,3,5,6-tetramethylphenyl)-2H-triazole-4-carboxylate?
The InChIKey is KAIYYIGHWRVMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-6-20-15(19)14-13(16-18-17-14)12-10(4)8(2)7-9(3)11(12)5/h7H,6H2,1-5H3,(H,16,17,18).
What are the key properties of ethyl 5-(2,3,5,6-tetramethylphenyl)-2H-triazole-4-carboxylate?
ethyl 5-(2,3,5,6-tetramethylphenyl)-2H-triazole-4-carboxylate has a molecular weight of 273.34 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2,3,5,6-tetramethylphenyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 169400217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).