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

C11H16N4O5S — CID 62054187

IUPAC5-methyl-1-[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1CC(=O)NC1(C)CCS(=O)(=O)C1
InChIInChI=1S/C11H16N4O5S/c1-7-9(10(17)18)13-14-15(7)5-8(16)12-11(2)3-4-21(19,20)6-11/h3-6H2,1-2H3,(H,12,16)(H,17,18)
InChIKeyIDZWWPPFLAABHD-UHFFFAOYSA-N
MW316.34 g/mol
LogP-1.02
Rot. Bonds4

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

5-methyl-1-[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 62054187) has the molecular formula C11H16N4O5S and a molecular weight of 316.34 g/mol. Its IUPAC name is 5-methyl-1-[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID62054187
Molecular FormulaC11H16N4O5S
Molecular Weight316.34 g/mol
Exact Mass316.08
IUPAC Name5-methyl-1-[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1CC(=O)NC1(C)CCS(=O)(=O)C1
InChIInChI=1S/C11H16N4O5S/c1-7-9(10(17)18)13-14-15(7)5-8(16)12-11(2)3-4-21(19,20)6-11/h3-6H2,1-2H3,(H,12,16)(H,17,18)
InChIKeyIDZWWPPFLAABHD-UHFFFAOYSA-N
XLogP-1.02
TPSA131.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 5-1.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 5-methyl-1-[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid (CID 62054187) is 5-methyl-1-[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-1-[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid is Cc1c(C(=O)O)nnn1CC(=O)NC1(C)CCS(=O)(=O)C1.
What is the InChIKey of 5-methyl-1-[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is IDZWWPPFLAABHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O5S/c1-7-9(10(17)18)13-14-15(7)5-8(16)12-11(2)3-4-21(19,20)6-11/h3-6H2,1-2H3,(H,12,16)(H,17,18).
What are the key properties of 5-methyl-1-[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
5-methyl-1-[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid has a molecular weight of 316.34 g/mol, XLogP of -1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 62054187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).