ethyl 5-(4-methylsulfonylphenyl)-2H-triazole-4-carboxylate

C12H13N3O4S — CID 169398981

IUPACethyl 5-(4-methylsulfonylphenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H13N3O4S/c1-3-19-12(16)11-10(13-15-14-11)8-4-6-9(7-5-8)20(2,17)18/h4-7H,3H2,1-2H3,(H,13,14,15)
InChIKeyOESQIAGOAWAYNP-UHFFFAOYSA-N
MW295.32 g/mol
LogP1.05
Rot. Bonds4

About ethyl 5-(4-methylsulfonylphenyl)-2H-triazole-4-carboxylate

ethyl 5-(4-methylsulfonylphenyl)-2H-triazole-4-carboxylate (PubChem CID 169398981) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is ethyl 5-(4-methylsulfonylphenyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-methylsulfonylphenyl)-2H-triazole-4-carboxylate
PubChem CID169398981
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Nameethyl 5-(4-methylsulfonylphenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H13N3O4S/c1-3-19-12(16)11-10(13-15-14-11)8-4-6-9(7-5-8)20(2,17)18/h4-7H,3H2,1-2H3,(H,13,14,15)
InChIKeyOESQIAGOAWAYNP-UHFFFAOYSA-N
XLogP1.05
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-[2,4-bis(methylsulfonyl)phenyl]-2H-triazole-4-carboxylate
CID 169401483
ethyl 5-(4-propanoyloxyphenyl)-2H-triazole-4-carboxylate
CID 169400606
ethyl 5-(4-pyridin-2-ylphenyl)-2H-triazole-4-carboxylate
CID 169399077
ethyl 5-[4-(diethylaminomethyl)phenyl]-2H-triazole-4-carboxylate
CID 169399671
3-[4-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]propanoic acid
CID 169400571
ethyl 5-(4-thiophen-3-ylphenyl)-2H-triazole-4-carboxylate
CID 169401570
ethyl 5-(3,4-difluorophenyl)-2H-triazole-4-carboxylate
CID 169399055
ethyl 5-(3-chloro-4-iodophenyl)-2H-triazole-4-carboxylate
CID 169401856
ethyl 5-[4-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169399278
ethyl 5-[4-(3-chloropropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169401523
ethyl 4-(4-methylsulfonylphenyl)benzoate
CID 122488161
ethyl 5-(4-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate
CID 169399097

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-methylsulfonylphenyl)-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-(4-methylsulfonylphenyl)-2H-triazole-4-carboxylate (CID 169398981) is ethyl 5-(4-methylsulfonylphenyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(4-methylsulfonylphenyl)-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(4-methylsulfonylphenyl)-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of ethyl 5-(4-methylsulfonylphenyl)-2H-triazole-4-carboxylate?
The InChIKey is OESQIAGOAWAYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c1-3-19-12(16)11-10(13-15-14-11)8-4-6-9(7-5-8)20(2,17)18/h4-7H,3H2,1-2H3,(H,13,14,15).
What are the key properties of ethyl 5-(4-methylsulfonylphenyl)-2H-triazole-4-carboxylate?
ethyl 5-(4-methylsulfonylphenyl)-2H-triazole-4-carboxylate has a molecular weight of 295.32 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-methylsulfonylphenyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 169398981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).