5-methyl-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid

C7H11N3O4S — CID 62056301

IUPAC5-methyl-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1CCS(C)(=O)=O
InChIInChI=1S/C7H11N3O4S/c1-5-6(7(11)12)8-9-10(5)3-4-15(2,13)14/h3-4H2,1-2H3,(H,11,12)
InChIKeyDLNRHWJCNSWHQJ-UHFFFAOYSA-N
MW233.25 g/mol
LogP-0.67
Rot. Bonds4

About 5-methyl-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid

5-methyl-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid (PubChem CID 62056301) has the molecular formula C7H11N3O4S and a molecular weight of 233.25 g/mol. Its IUPAC name is 5-methyl-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid
PubChem CID62056301
Molecular FormulaC7H11N3O4S
Molecular Weight233.25 g/mol
Exact Mass233.05
IUPAC Name5-methyl-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1CCS(C)(=O)=O
InChIInChI=1S/C7H11N3O4S/c1-5-6(7(11)12)8-9-10(5)3-4-15(2,13)14/h3-4H2,1-2H3,(H,11,12)
InChIKeyDLNRHWJCNSWHQJ-UHFFFAOYSA-N
XLogP-0.67
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 5-0.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(Ethylsulfonylamino)ethyl]triazole-4,5-dicarboxylic acid
CID 71517340
1-[2-(Methanesulfonamido)ethyl]triazole-4,5-dicarboxylic acid
CID 71517339
5-methyl-1-(propan-2-yl)-1H-1,2,3-triazole-4-carboxylic acid
CID 62054204
1-ethyl-4-methyl-1H-1,2,3-triazole-5-carboxylic acid
CID 82416413
5,5-dioxo-4H,6H,7H-5lambda6-[1,2,3]triazolo[4,3-c][1,4]thiazine-3-carboxylic acid
CID 84682471
1-(2-Fluoroethyl)-5-methyltriazole-4-carboxylic acid
CID 80693997
1-(3-Fluoropropyl)-5-methyltriazole-4-carboxylic acid
CID 81113316
1-(2-Ethylsulfonylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642686
1-(2-Ethylsulfanylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642812
1-[2-(Methylthio)ethyl]-5-(trifluoromethyl)-1h-1,2,3-triazole-4-carboxylic acid
CID 102642819
1-(3-Methylsulfanylpropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642866
1-(3-Ethylsulfonylpropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642909

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid?
The IUPAC name of 5-methyl-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid (CID 62056301) is 5-methyl-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid is Cc1c(C(=O)O)nnn1CCS(C)(=O)=O.
What is the InChIKey of 5-methyl-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid?
The InChIKey is DLNRHWJCNSWHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O4S/c1-5-6(7(11)12)8-9-10(5)3-4-15(2,13)14/h3-4H2,1-2H3,(H,11,12).
What are the key properties of 5-methyl-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid?
5-methyl-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid has a molecular weight of 233.25 g/mol, XLogP of -0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 62056301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).