1-[2-[(3-methylsulfonyl-2-pyridinyl)amino]ethyl]triazole-4-carboxylic acid

C11H13N5O4S — CID 114598311

IUPAC1-[2-[(3-methylsulfonyl-2-pyridinyl)amino]ethyl]triazole-4-carboxylic acid
SMILESCS(=O)(=O)c1cccnc1NCCn1cc(C(=O)O)nn1
InChIInChI=1S/C11H13N5O4S/c1-21(19,20)9-3-2-4-12-10(9)13-5-6-16-7-8(11(17)18)14-15-16/h2-4,7H,5-6H2,1H3,(H,12,13)(H,17,18)
InChIKeyABEJSWLUICTLJZ-UHFFFAOYSA-N
MW311.32 g/mol
LogP-0.11
Rot. Bonds6

About 1-[2-[(3-methylsulfonyl-2-pyridinyl)amino]ethyl]triazole-4-carboxylic acid

1-[2-[(3-methylsulfonyl-2-pyridinyl)amino]ethyl]triazole-4-carboxylic acid (PubChem CID 114598311) has the molecular formula C11H13N5O4S and a molecular weight of 311.32 g/mol. Its IUPAC name is 1-[2-[(3-methylsulfonyl-2-pyridinyl)amino]ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(3-methylsulfonyl-2-pyridinyl)amino]ethyl]triazole-4-carboxylic acid
PubChem CID114598311
Molecular FormulaC11H13N5O4S
Molecular Weight311.32 g/mol
Exact Mass311.07
IUPAC Name1-[2-[(3-methylsulfonyl-2-pyridinyl)amino]ethyl]triazole-4-carboxylic acid
SMILESCS(=O)(=O)c1cccnc1NCCn1cc(C(=O)O)nn1
InChIInChI=1S/C11H13N5O4S/c1-21(19,20)9-3-2-4-12-10(9)13-5-6-16-7-8(11(17)18)14-15-16/h2-4,7H,5-6H2,1H3,(H,12,13)(H,17,18)
InChIKeyABEJSWLUICTLJZ-UHFFFAOYSA-N
XLogP-0.11
TPSA127.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-(4-methylpyrazol-1-yl)ethyl]-3-methylsulfonylpyridin-2-amine
CID 104969986
3-methylsulfonyl-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine
CID 114598848
N-[2-(4-methylpiperazin-1-yl)ethyl]-3-methylsulfonylpyridin-2-amine
CID 114598691
1-[2-(3-acetamidoanilino)ethyl]triazole-4-carboxylic acid
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1-[2-(3-pyrazol-1-ylpropylamino)ethyl]triazole-4-carboxylic acid
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1-[2-(4-propan-2-ylanilino)ethyl]triazole-4-carboxylic acid
CID 103233333
1-[2-(3-ethylanilino)ethyl]triazole-4-carboxylic acid
CID 103236120
N'-(3-methylsulfonyl-2-pyridinyl)-N-propylethane-1,2-diamine
CID 114599239
1-[2-[(6-ethoxy-3-pyridinyl)amino]ethyl]triazole-4-carboxylic acid
CID 103257266
1-[2-(3-propan-2-ylanilino)ethyl]triazole-4-carboxylic acid
CID 103236551
2-[(3-methylsulfonyl-2-pyridinyl)amino]-N-propan-2-ylacetamide
CID 114598664
1-[2-(propan-2-ylsulfamoylamino)ethyl]triazole-4-carboxylic acid
CID 114806464

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-methylsulfonyl-2-pyridinyl)amino]ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(3-methylsulfonyl-2-pyridinyl)amino]ethyl]triazole-4-carboxylic acid (CID 114598311) is 1-[2-[(3-methylsulfonyl-2-pyridinyl)amino]ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(3-methylsulfonyl-2-pyridinyl)amino]ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(3-methylsulfonyl-2-pyridinyl)amino]ethyl]triazole-4-carboxylic acid is CS(=O)(=O)c1cccnc1NCCn1cc(C(=O)O)nn1.
What is the InChIKey of 1-[2-[(3-methylsulfonyl-2-pyridinyl)amino]ethyl]triazole-4-carboxylic acid?
The InChIKey is ABEJSWLUICTLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O4S/c1-21(19,20)9-3-2-4-12-10(9)13-5-6-16-7-8(11(17)18)14-15-16/h2-4,7H,5-6H2,1H3,(H,12,13)(H,17,18).
What are the key properties of 1-[2-[(3-methylsulfonyl-2-pyridinyl)amino]ethyl]triazole-4-carboxylic acid?
1-[2-[(3-methylsulfonyl-2-pyridinyl)amino]ethyl]triazole-4-carboxylic acid has a molecular weight of 311.32 g/mol, XLogP of -0.11, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-methylsulfonyl-2-pyridinyl)amino]ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 114598311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).