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

C11H16N4O5S — CID 62054569

IUPAC1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-5-methyltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1CC(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H16N4O5S/c1-7-10(11(17)18)12-13-15(7)5-9(16)14(2)8-3-4-21(19,20)6-8/h8H,3-6H2,1-2H3,(H,17,18)
InChIKeySXJZYQZYSMSAND-UHFFFAOYSA-N
MW316.34 g/mol
LogP-1.07
Rot. Bonds4

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

1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-5-methyltriazole-4-carboxylic acid (PubChem CID 62054569) has the molecular formula C11H16N4O5S and a molecular weight of 316.34 g/mol. Its IUPAC name is 1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-5-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-5-methyltriazole-4-carboxylic acid
PubChem CID62054569
Molecular FormulaC11H16N4O5S
Molecular Weight316.34 g/mol
Exact Mass316.08
IUPAC Name1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-5-methyltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1CC(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H16N4O5S/c1-7-10(11(17)18)12-13-15(7)5-9(16)14(2)8-3-4-21(19,20)6-8/h8H,3-6H2,1-2H3,(H,17,18)
InChIKeySXJZYQZYSMSAND-UHFFFAOYSA-N
XLogP-1.07
TPSA122.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 5-1.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2-Ethylsulfonylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642686
1-(3-Ethylsulfonylpropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642909
1-[2-(3-Amino-3-oxopropyl)sulfonylethyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644563
5-(Difluoromethyl)-1-(3-methylsulfonylpropyl)triazole-4-carboxylic acid
CID 102644724
5-(Difluoromethyl)-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid
CID 102644759
5-(Difluoromethyl)-1-(3-ethylsulfonylpropyl)triazole-4-carboxylic acid
CID 102644773
1-(2-Propan-2-ylsulfonylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 106729270
1-(2-Propylsulfonylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 106729271
1-(2-Tert-butylsulfonylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 106729272
5-(Difluoromethyl)-1-(2-propan-2-ylsulfonylethyl)triazole-4-carboxylic acid
CID 106729281
5-(Difluoromethyl)-1-(2-propylsulfonylethyl)triazole-4-carboxylic acid
CID 106729282
1-(2-Tert-butylsulfonylethyl)-5-(difluoromethyl)triazole-4-carboxylic acid
CID 106729283

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-5-methyltriazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-5-methyltriazole-4-carboxylic acid (CID 62054569) is 1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-5-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-5-methyltriazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-5-methyltriazole-4-carboxylic acid is Cc1c(C(=O)O)nnn1CC(=O)N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-5-methyltriazole-4-carboxylic acid?
The InChIKey is SXJZYQZYSMSAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O5S/c1-7-10(11(17)18)12-13-15(7)5-9(16)14(2)8-3-4-21(19,20)6-8/h8H,3-6H2,1-2H3,(H,17,18).
What are the key properties of 1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-5-methyltriazole-4-carboxylic acid?
1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-5-methyltriazole-4-carboxylic acid has a molecular weight of 316.34 g/mol, XLogP of -1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-5-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 62054569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).