1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid

C9H12N4O5S — CID 55030939

IUPAC1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid
SMILESO=C(Cn1cc(C(=O)O)nn1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C9H12N4O5S/c14-8(10-6-1-2-19(17,18)5-6)4-13-3-7(9(15)16)11-12-13/h3,6H,1-2,4-5H2,(H,10,14)(H,15,16)
InChIKeyUMBXNALKVUWGGA-UHFFFAOYSA-N
MW288.28 g/mol
LogP-1.72
Rot. Bonds4

About 1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid

1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 55030939) has the molecular formula C9H12N4O5S and a molecular weight of 288.28 g/mol. Its IUPAC name is 1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID55030939
Molecular FormulaC9H12N4O5S
Molecular Weight288.28 g/mol
Exact Mass288.05
IUPAC Name1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid
SMILESO=C(Cn1cc(C(=O)O)nn1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C9H12N4O5S/c14-8(10-6-1-2-19(17,18)5-6)4-13-3-7(9(15)16)11-12-13/h3,6H,1-2,4-5H2,(H,10,14)(H,15,16)
InChIKeyUMBXNALKVUWGGA-UHFFFAOYSA-N
XLogP-1.72
TPSA131.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 5-1.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid (CID 55030939) is 1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid is O=C(Cn1cc(C(=O)O)nn1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is UMBXNALKVUWGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O5S/c14-8(10-6-1-2-19(17,18)5-6)4-13-3-7(9(15)16)11-12-13/h3,6H,1-2,4-5H2,(H,10,14)(H,15,16).
What are the key properties of 1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid has a molecular weight of 288.28 g/mol, XLogP of -1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 55030939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).