5-(methoxymethyl)-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid

C12H19N3O5S — CID 102643431

IUPAC5-(methoxymethyl)-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid
SMILESCOCc1c(C(=O)O)nnn1C1CCCC(S(C)(=O)=O)C1
InChIInChI=1S/C12H19N3O5S/c1-20-7-10-11(12(16)17)13-14-15(10)8-4-3-5-9(6-8)21(2,18)19/h8-9H,3-7H2,1-2H3,(H,16,17)
InChIKeyAWKSWHYXBFZKER-UHFFFAOYSA-N
MW317.37 g/mol
LogP0.65
Rot. Bonds5

About 5-(methoxymethyl)-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid

5-(methoxymethyl)-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid (PubChem CID 102643431) has the molecular formula C12H19N3O5S and a molecular weight of 317.37 g/mol. Its IUPAC name is 5-(methoxymethyl)-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(methoxymethyl)-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid
PubChem CID102643431
Molecular FormulaC12H19N3O5S
Molecular Weight317.37 g/mol
Exact Mass317.10
IUPAC Name5-(methoxymethyl)-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid
SMILESCOCc1c(C(=O)O)nnn1C1CCCC(S(C)(=O)=O)C1
InChIInChI=1S/C12H19N3O5S/c1-20-7-10-11(12(16)17)13-14-15(10)8-4-3-5-9(6-8)21(2,18)19/h8-9H,3-7H2,1-2H3,(H,16,17)
InChIKeyAWKSWHYXBFZKER-UHFFFAOYSA-N
XLogP0.65
TPSA111.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(methoxymethyl)-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid?
The IUPAC name of 5-(methoxymethyl)-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid (CID 102643431) is 5-(methoxymethyl)-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(methoxymethyl)-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(methoxymethyl)-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid is COCc1c(C(=O)O)nnn1C1CCCC(S(C)(=O)=O)C1.
What is the InChIKey of 5-(methoxymethyl)-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid?
The InChIKey is AWKSWHYXBFZKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O5S/c1-20-7-10-11(12(16)17)13-14-15(10)8-4-3-5-9(6-8)21(2,18)19/h8-9H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 5-(methoxymethyl)-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid?
5-(methoxymethyl)-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid has a molecular weight of 317.37 g/mol, XLogP of 0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methoxymethyl)-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102643431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).