1-[2-(methanesulfonamido)ethyl]triazole-4,5-dicarboxylic acid

C7H10N4O6S — CID 71517339

IUPAC1-[2-(methanesulfonamido)ethyl]triazole-4,5-dicarboxylic acid
SMILESCS(=O)(=O)NCCn1nnc(C(=O)O)c1C(=O)O
InChIInChI=1S/C7H10N4O6S/c1-18(16,17)8-2-3-11-5(7(14)15)4(6(12)13)9-10-11/h8H,2-3H2,1H3,(H,12,13)(H,14,15)
InChIKeyAQLBHUYNCHAJNZ-UHFFFAOYSA-N
MW278.25 g/mol
LogP-1.78
Rot. Bonds6

About 1-[2-(methanesulfonamido)ethyl]triazole-4,5-dicarboxylic acid

1-[2-(methanesulfonamido)ethyl]triazole-4,5-dicarboxylic acid (PubChem CID 71517339) has the molecular formula C7H10N4O6S and a molecular weight of 278.25 g/mol. Its IUPAC name is 1-[2-(methanesulfonamido)ethyl]triazole-4,5-dicarboxylic acid.

Molecular Properties

Compound Name1-[2-(methanesulfonamido)ethyl]triazole-4,5-dicarboxylic acid
PubChem CID71517339
Molecular FormulaC7H10N4O6S
Molecular Weight278.25 g/mol
Exact Mass278.03
IUPAC Name1-[2-(methanesulfonamido)ethyl]triazole-4,5-dicarboxylic acid
SMILESCS(=O)(=O)NCCn1nnc(C(=O)O)c1C(=O)O
InChIInChI=1S/C7H10N4O6S/c1-18(16,17)8-2-3-11-5(7(14)15)4(6(12)13)9-10-11/h8H,2-3H2,1H3,(H,12,13)(H,14,15)
InChIKeyAQLBHUYNCHAJNZ-UHFFFAOYSA-N
XLogP-1.78
TPSA151.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.25
LogP ≤ 5-1.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(methanesulfonamido)ethyl]triazole-4,5-dicarboxylic acid?
The IUPAC name of 1-[2-(methanesulfonamido)ethyl]triazole-4,5-dicarboxylic acid (CID 71517339) is 1-[2-(methanesulfonamido)ethyl]triazole-4,5-dicarboxylic acid.
What is the SMILES notation for 1-[2-(methanesulfonamido)ethyl]triazole-4,5-dicarboxylic acid?
The canonical SMILES for 1-[2-(methanesulfonamido)ethyl]triazole-4,5-dicarboxylic acid is CS(=O)(=O)NCCn1nnc(C(=O)O)c1C(=O)O.
What is the InChIKey of 1-[2-(methanesulfonamido)ethyl]triazole-4,5-dicarboxylic acid?
The InChIKey is AQLBHUYNCHAJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O6S/c1-18(16,17)8-2-3-11-5(7(14)15)4(6(12)13)9-10-11/h8H,2-3H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 1-[2-(methanesulfonamido)ethyl]triazole-4,5-dicarboxylic acid?
1-[2-(methanesulfonamido)ethyl]triazole-4,5-dicarboxylic acid has a molecular weight of 278.25 g/mol, XLogP of -1.78, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methanesulfonamido)ethyl]triazole-4,5-dicarboxylic acid is sourced from PubChem (CID 71517339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).