1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-5-methyltriazole-4-carboxylic acid

C10H14N4O5S — CID 62053688

IUPAC1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-5-methyltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1CC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C10H14N4O5S/c1-6-9(10(16)17)12-13-14(6)4-8(15)11-7-2-3-20(18,19)5-7/h7H,2-5H2,1H3,(H,11,15)(H,16,17)
InChIKeyCFHNJZIODGMYPP-UHFFFAOYSA-N
MW302.31 g/mol
LogP-1.41
Rot. Bonds4

About 1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-5-methyltriazole-4-carboxylic acid

1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-5-methyltriazole-4-carboxylic acid (PubChem CID 62053688) has the molecular formula C10H14N4O5S and a molecular weight of 302.31 g/mol. Its IUPAC name is 1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-5-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-5-methyltriazole-4-carboxylic acid
PubChem CID62053688
Molecular FormulaC10H14N4O5S
Molecular Weight302.31 g/mol
Exact Mass302.07
IUPAC Name1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-5-methyltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1CC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C10H14N4O5S/c1-6-9(10(16)17)12-13-14(6)4-8(15)11-7-2-3-20(18,19)5-7/h7H,2-5H2,1H3,(H,11,15)(H,16,17)
InChIKeyCFHNJZIODGMYPP-UHFFFAOYSA-N
XLogP-1.41
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 ≤ 5-1.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(Ethylsulfonylamino)ethyl]triazole-4,5-dicarboxylic acid
CID 71517340
1-[2-(3-Amino-3-oxopropyl)sulfonylethyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644563
5-(Difluoromethyl)-1-(3-ethylsulfonylpropyl)triazole-4-carboxylic acid
CID 102644773
5-(Difluoromethyl)-1-(2-propylsulfonylethyl)triazole-4-carboxylic acid
CID 106729282
1-(1,1-Dioxothiolan-3-yl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 113719784
5-(Difluoromethyl)-1-(1,1-dioxothiolan-3-yl)triazole-4-carboxylic acid
CID 113720005
5-Methyl-1-[1-oxo-1-(propan-2-ylamino)propan-2-yl]triazole-4-carboxylic acid
CID 55029653
1-[2-(2-Acetamidoethylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid
CID 55029740
1-[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 55030939
1-[2-(3-Amino-3-oxopropyl)sulfonylethyl]-5-methyltriazole-4-carboxylic acid
CID 62053866
1-(2-Ethylsulfonylethyl)-5-methyltriazole-4-carboxylic acid
CID 62054039
5-Methyl-1-[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 62054187

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-5-methyltriazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-5-methyltriazole-4-carboxylic acid (CID 62053688) is 1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-5-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-5-methyltriazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-5-methyltriazole-4-carboxylic acid is Cc1c(C(=O)O)nnn1CC(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-5-methyltriazole-4-carboxylic acid?
The InChIKey is CFHNJZIODGMYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O5S/c1-6-9(10(16)17)12-13-14(6)4-8(15)11-7-2-3-20(18,19)5-7/h7H,2-5H2,1H3,(H,11,15)(H,16,17).
What are the key properties of 1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-5-methyltriazole-4-carboxylic acid?
1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-5-methyltriazole-4-carboxylic acid has a molecular weight of 302.31 g/mol, XLogP of -1.41, 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]-5-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 62053688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).