5-(2-aminoethyl)-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid

C12H20N4O4S — CID 103119247

IUPAC5-(2-aminoethyl)-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid
SMILESCS(=O)(=O)C1CCCC(n2nnc(C(=O)O)c2CCN)C1
InChIInChI=1S/C12H20N4O4S/c1-21(19,20)9-4-2-3-8(7-9)16-10(5-6-13)11(12(17)18)14-15-16/h8-9H,2-7,13H2,1H3,(H,17,18)
InChIKeyGTOIPOWRUUDWCW-UHFFFAOYSA-N
MW316.38 g/mol
LogP0.01
Rot. Bonds5

About 5-(2-aminoethyl)-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid

5-(2-aminoethyl)-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid (PubChem CID 103119247) has the molecular formula C12H20N4O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is 5-(2-aminoethyl)-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-aminoethyl)-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid
PubChem CID103119247
Molecular FormulaC12H20N4O4S
Molecular Weight316.38 g/mol
Exact Mass316.12
IUPAC Name5-(2-aminoethyl)-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid
SMILESCS(=O)(=O)C1CCCC(n2nnc(C(=O)O)c2CCN)C1
InChIInChI=1S/C12H20N4O4S/c1-21(19,20)9-4-2-3-8(7-9)16-10(5-6-13)11(12(17)18)14-15-16/h8-9H,2-7,13H2,1H3,(H,17,18)
InChIKeyGTOIPOWRUUDWCW-UHFFFAOYSA-N
XLogP0.01
TPSA128.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid?
The IUPAC name of 5-(2-aminoethyl)-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid (CID 103119247) is 5-(2-aminoethyl)-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(2-aminoethyl)-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(2-aminoethyl)-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid is CS(=O)(=O)C1CCCC(n2nnc(C(=O)O)c2CCN)C1.
What is the InChIKey of 5-(2-aminoethyl)-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid?
The InChIKey is GTOIPOWRUUDWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O4S/c1-21(19,20)9-4-2-3-8(7-9)16-10(5-6-13)11(12(17)18)14-15-16/h8-9H,2-7,13H2,1H3,(H,17,18).
What are the key properties of 5-(2-aminoethyl)-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid?
5-(2-aminoethyl)-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid has a molecular weight of 316.38 g/mol, XLogP of 0.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethyl)-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid is sourced from PubChem (CID 103119247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).