2-[(1,1-dioxothiolan-3-yl)-[3-(1,2,4-triazol-1-yl)propanoyl]amino]acetic acid

C11H16N4O5S — CID 60845561

IUPAC2-[(1,1-dioxothiolan-3-yl)-[3-(1,2,4-triazol-1-yl)propanoyl]amino]acetic acid
SMILESO=C(O)CN(C(=O)CCn1cncn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H16N4O5S/c16-10(1-3-14-8-12-7-13-14)15(5-11(17)18)9-2-4-21(19,20)6-9/h7-9H,1-6H2,(H,17,18)
InChIKeyBAEDFLBVLKQQNI-UHFFFAOYSA-N
MW316.34 g/mol
LogP-1.23
Rot. Bonds6

About 2-[(1,1-dioxothiolan-3-yl)-[3-(1,2,4-triazol-1-yl)propanoyl]amino]acetic acid

2-[(1,1-dioxothiolan-3-yl)-[3-(1,2,4-triazol-1-yl)propanoyl]amino]acetic acid (PubChem CID 60845561) has the molecular formula C11H16N4O5S and a molecular weight of 316.34 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-[3-(1,2,4-triazol-1-yl)propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-[3-(1,2,4-triazol-1-yl)propanoyl]amino]acetic acid
PubChem CID60845561
Molecular FormulaC11H16N4O5S
Molecular Weight316.34 g/mol
Exact Mass316.08
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-[3-(1,2,4-triazol-1-yl)propanoyl]amino]acetic acid
SMILESO=C(O)CN(C(=O)CCn1cncn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H16N4O5S/c16-10(1-3-14-8-12-7-13-14)15(5-11(17)18)9-2-4-21(19,20)6-9/h7-9H,1-6H2,(H,17,18)
InChIKeyBAEDFLBVLKQQNI-UHFFFAOYSA-N
XLogP-1.23
TPSA122.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 5-1.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(1,1-dioxothiolan-3-yl)-[3-(1,2,4-triazol-1-yl)propanoyl]amino]acetic acid with MolForge

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Related Compounds

(4R)-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 28791237
4-Methylsulfonyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid
CID 43098100
3-[3-(1,2,4-Triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43211285
2-Ethyl-3-[2-(1,2,4-triazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 55236868
2-[(1,1-Dioxothiolan-3-yl)-[2-(1,2,4-triazol-1-yl)acetyl]amino]acetic acid
CID 60845211
2-[(1,1-Dioxothiolan-3-yl)-[2-(1,2,4-triazol-1-yl)propanoyl]amino]acetic acid
CID 60845736
2-[(1,1-Dioxothiolan-3-yl)-[2-(tetrazol-1-yl)acetyl]amino]acetic acid
CID 60846069
2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)acetamide
CID 61105623
2-Cyclopropyl-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63779487
2-Propan-2-yl-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63781928
2-Ethyl-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63790440
2-Methyl-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63790564

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-[3-(1,2,4-triazol-1-yl)propanoyl]amino]acetic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-[3-(1,2,4-triazol-1-yl)propanoyl]amino]acetic acid (CID 60845561) is 2-[(1,1-dioxothiolan-3-yl)-[3-(1,2,4-triazol-1-yl)propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-[3-(1,2,4-triazol-1-yl)propanoyl]amino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-[3-(1,2,4-triazol-1-yl)propanoyl]amino]acetic acid is O=C(O)CN(C(=O)CCn1cncn1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-[3-(1,2,4-triazol-1-yl)propanoyl]amino]acetic acid?
The InChIKey is BAEDFLBVLKQQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O5S/c16-10(1-3-14-8-12-7-13-14)15(5-11(17)18)9-2-4-21(19,20)6-9/h7-9H,1-6H2,(H,17,18).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-[3-(1,2,4-triazol-1-yl)propanoyl]amino]acetic acid?
2-[(1,1-dioxothiolan-3-yl)-[3-(1,2,4-triazol-1-yl)propanoyl]amino]acetic acid has a molecular weight of 316.34 g/mol, XLogP of -1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-[3-(1,2,4-triazol-1-yl)propanoyl]amino]acetic acid is sourced from PubChem (CID 60845561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).