ethyl 5-[2,4-bis(methylsulfonyl)phenyl]-2H-triazole-4-carboxylate

C13H15N3O6S2 — CID 169401483

IUPACethyl 5-[2,4-bis(methylsulfonyl)phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(S(C)(=O)=O)cc1S(C)(=O)=O
InChIInChI=1S/C13H15N3O6S2/c1-4-22-13(17)12-11(14-16-15-12)9-6-5-8(23(2,18)19)7-10(9)24(3,20)21/h5-7H,4H2,1-3H3,(H,14,15,16)
InChIKeyIFNLKGINULHTHN-UHFFFAOYSA-N
MW373.41 g/mol
LogP0.46
Rot. Bonds5

About ethyl 5-[2,4-bis(methylsulfonyl)phenyl]-2H-triazole-4-carboxylate

ethyl 5-[2,4-bis(methylsulfonyl)phenyl]-2H-triazole-4-carboxylate (PubChem CID 169401483) has the molecular formula C13H15N3O6S2 and a molecular weight of 373.41 g/mol. Its IUPAC name is ethyl 5-[2,4-bis(methylsulfonyl)phenyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2,4-bis(methylsulfonyl)phenyl]-2H-triazole-4-carboxylate
PubChem CID169401483
Molecular FormulaC13H15N3O6S2
Molecular Weight373.41 g/mol
Exact Mass373.04
IUPAC Nameethyl 5-[2,4-bis(methylsulfonyl)phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(S(C)(=O)=O)cc1S(C)(=O)=O
InChIInChI=1S/C13H15N3O6S2/c1-4-22-13(17)12-11(14-16-15-12)9-6-5-8(23(2,18)19)7-10(9)24(3,20)21/h5-7H,4H2,1-3H3,(H,14,15,16)
InChIKeyIFNLKGINULHTHN-UHFFFAOYSA-N
XLogP0.46
TPSA136.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 5-(4-methylsulfonylphenyl)-2H-triazole-4-carboxylate
CID 169398981
ethyl 5-(4-bromo-2-methylphenyl)-2H-triazole-4-carboxylate
CID 169399200
ethyl 5-(2,3-difluoro-4-methylphenyl)-2H-triazole-4-carboxylate
CID 169401605
ethyl 5-(2-bromo-4-hydroxyphenyl)-2H-triazole-4-carboxylate
CID 169399299
ethyl 5-(2-chloro-4-fluorophenyl)-2H-triazole-4-carboxylate
CID 169399029
ethyl 5-(4-bromo-2-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate
CID 169401842
ethyl 5-(5-methyl-1H-pyrazol-4-yl)-2H-triazole-4-carboxylate
CID 165466424
ethyl 5-(2,3,5,6-tetramethylphenyl)-2H-triazole-4-carboxylate
CID 169400217
ethyl 5-(2-chlorophenyl)-2H-triazole-4-carboxylate
CID 118989014
ethyl 5-(5-butan-2-yl-2-hydroxyphenyl)-2H-triazole-4-carboxylate
CID 169401515
ethyl 5-[4-(3,5-dichlorophenyl)-2-hydroxyphenyl]-2H-triazole-4-carboxylate
CID 169400272
ethyl 5-(2-bromo-5-nitrophenyl)-2H-triazole-4-carboxylate
CID 169399207

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2,4-bis(methylsulfonyl)phenyl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[2,4-bis(methylsulfonyl)phenyl]-2H-triazole-4-carboxylate (CID 169401483) is ethyl 5-[2,4-bis(methylsulfonyl)phenyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[2,4-bis(methylsulfonyl)phenyl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[2,4-bis(methylsulfonyl)phenyl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1ccc(S(C)(=O)=O)cc1S(C)(=O)=O.
What is the InChIKey of ethyl 5-[2,4-bis(methylsulfonyl)phenyl]-2H-triazole-4-carboxylate?
The InChIKey is IFNLKGINULHTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O6S2/c1-4-22-13(17)12-11(14-16-15-12)9-6-5-8(23(2,18)19)7-10(9)24(3,20)21/h5-7H,4H2,1-3H3,(H,14,15,16).
What are the key properties of ethyl 5-[2,4-bis(methylsulfonyl)phenyl]-2H-triazole-4-carboxylate?
ethyl 5-[2,4-bis(methylsulfonyl)phenyl]-2H-triazole-4-carboxylate has a molecular weight of 373.41 g/mol, XLogP of 0.46, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2,4-bis(methylsulfonyl)phenyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 169401483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).