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

C10H14N4O5S — CID 66291012

IUPAC1-[2-[(1,1-dioxothian-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid
SMILESO=C(Cn1cc(C(=O)O)nn1)NC1CCCS(=O)(=O)C1
InChIInChI=1S/C10H14N4O5S/c15-9(5-14-4-8(10(16)17)12-13-14)11-7-2-1-3-20(18,19)6-7/h4,7H,1-3,5-6H2,(H,11,15)(H,16,17)
InChIKeyAAGXTHAWNGBKJN-UHFFFAOYSA-N
MW302.31 g/mol
LogP-1.33
Rot. Bonds4

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

1-[2-[(1,1-dioxothian-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 66291012) has the molecular formula C10H14N4O5S and a molecular weight of 302.31 g/mol. Its IUPAC name is 1-[2-[(1,1-dioxothian-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(1,1-dioxothian-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID66291012
Molecular FormulaC10H14N4O5S
Molecular Weight302.31 g/mol
Exact Mass302.07
IUPAC Name1-[2-[(1,1-dioxothian-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid
SMILESO=C(Cn1cc(C(=O)O)nn1)NC1CCCS(=O)(=O)C1
InChIInChI=1S/C10H14N4O5S/c15-9(5-14-4-8(10(16)17)12-13-14)11-7-2-1-3-20(18,19)6-7/h4,7H,1-3,5-6H2,(H,11,15)(H,16,17)
InChIKeyAAGXTHAWNGBKJN-UHFFFAOYSA-N
XLogP-1.33
TPSA131.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 5-1.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(cyclohexylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 55134032
1-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66288901
1-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]triazole-4-carboxylic acid
CID 103231380
1-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 66288085
1-[2-[(1,1-dioxothian-3-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79324704
1-[2-oxo-2-[(2,2,3,3-tetramethylcyclopropyl)amino]ethyl]triazole-4-carboxylic acid
CID 79357071
2-[4-(aminomethyl)triazol-1-yl]-N-cyclooctylacetamide
CID 115458881
N-(1,1-dioxothiolan-3-yl)-2-pyrazol-1-ylacetamide
CID 110689965
2-[4-(aminomethyl)triazol-1-yl]-N-cycloheptylacetamide
CID 55029706
N-cycloheptyl-2-(4-formyltriazol-1-yl)acetamide
CID 66215796
2-(4-benzylpiperazin-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 30726667
1-[2-[(3-methylcyclopentyl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 107414892

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1,1-dioxothian-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(1,1-dioxothian-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid (CID 66291012) is 1-[2-[(1,1-dioxothian-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(1,1-dioxothian-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(1,1-dioxothian-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid is O=C(Cn1cc(C(=O)O)nn1)NC1CCCS(=O)(=O)C1.
What is the InChIKey of 1-[2-[(1,1-dioxothian-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is AAGXTHAWNGBKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O5S/c15-9(5-14-4-8(10(16)17)12-13-14)11-7-2-1-3-20(18,19)6-7/h4,7H,1-3,5-6H2,(H,11,15)(H,16,17).
What are the key properties of 1-[2-[(1,1-dioxothian-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
1-[2-[(1,1-dioxothian-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid has a molecular weight of 302.31 g/mol, XLogP of -1.33, 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-dioxothian-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 66291012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).