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

C11H16N4O5S — CID 60845736

IUPAC2-[(1,1-dioxothiolan-3-yl)-[2-(1,2,4-triazol-1-yl)propanoyl]amino]acetic acid
SMILESCC(C(=O)N(CC(=O)O)C1CCS(=O)(=O)C1)n1cncn1
InChIInChI=1S/C11H16N4O5S/c1-8(15-7-12-6-13-15)11(18)14(4-10(16)17)9-2-3-21(19,20)5-9/h6-9H,2-5H2,1H3,(H,16,17)
InChIKeyBRAHFALXECUVAH-UHFFFAOYSA-N
MW316.34 g/mol
LogP-1.06
Rot. Bonds5

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

2-[(1,1-dioxothiolan-3-yl)-[2-(1,2,4-triazol-1-yl)propanoyl]amino]acetic acid (PubChem CID 60845736) has the molecular formula C11H16N4O5S and a molecular weight of 316.34 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-[2-(1,2,4-triazol-1-yl)propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-[2-(1,2,4-triazol-1-yl)propanoyl]amino]acetic acid
PubChem CID60845736
Molecular FormulaC11H16N4O5S
Molecular Weight316.34 g/mol
Exact Mass316.08
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-[2-(1,2,4-triazol-1-yl)propanoyl]amino]acetic acid
SMILESCC(C(=O)N(CC(=O)O)C1CCS(=O)(=O)C1)n1cncn1
InChIInChI=1S/C11H16N4O5S/c1-8(15-7-12-6-13-15)11(18)14(4-10(16)17)9-2-3-21(19,20)5-9/h6-9H,2-5H2,1H3,(H,16,17)
InChIKeyBRAHFALXECUVAH-UHFFFAOYSA-N
XLogP-1.06
TPSA122.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 5-1.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-aminopropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 61161627
2-[2-acetamidopropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60845215
2-[(1,1-dioxothiolan-3-yl)-(2-propan-2-ylsulfanylacetyl)amino]acetic acid
CID 60843832
2-[(1,1-dioxothiolan-3-yl)-(4-hydroxypiperidine-1-carbonyl)amino]acetic acid
CID 61189620
2-[cyclopentyl(2-pyrazol-1-ylpropanoyl)amino]acetic acid
CID 54926658
(2R)-2-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
CID 78973243
2-[2,2-dimethylpropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60844672
2-[(1,1-dioxothiolan-3-yl)-(3-methylfuran-2-carbonyl)amino]acetic acid
CID 60843825
2-[(1,1-dioxothiolan-3-yl)-(2-methylpyrrolidine-1-carbonyl)amino]acetic acid
CID 61207835
2-[(1,1-dioxothiolan-3-yl)-(2-propan-2-yloxyethylcarbamoyl)amino]acetic acid
CID 104763782
2-[(1,1-dioxothiolan-3-yl)-(5-methyl-1,2-oxazole-4-carbonyl)amino]acetic acid
CID 60843992
2-[(1,1-dioxothiolan-3-yl)-(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]acetic acid
CID 66475695

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-[2-(1,2,4-triazol-1-yl)propanoyl]amino]acetic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-[2-(1,2,4-triazol-1-yl)propanoyl]amino]acetic acid (CID 60845736) is 2-[(1,1-dioxothiolan-3-yl)-[2-(1,2,4-triazol-1-yl)propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-[2-(1,2,4-triazol-1-yl)propanoyl]amino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-[2-(1,2,4-triazol-1-yl)propanoyl]amino]acetic acid is CC(C(=O)N(CC(=O)O)C1CCS(=O)(=O)C1)n1cncn1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-[2-(1,2,4-triazol-1-yl)propanoyl]amino]acetic acid?
The InChIKey is BRAHFALXECUVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O5S/c1-8(15-7-12-6-13-15)11(18)14(4-10(16)17)9-2-3-21(19,20)5-9/h6-9H,2-5H2,1H3,(H,16,17).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-[2-(1,2,4-triazol-1-yl)propanoyl]amino]acetic acid?
2-[(1,1-dioxothiolan-3-yl)-[2-(1,2,4-triazol-1-yl)propanoyl]amino]acetic acid has a molecular weight of 316.34 g/mol, XLogP of -1.06, 5 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)-[2-(1,2,4-triazol-1-yl)propanoyl]amino]acetic acid is sourced from PubChem (CID 60845736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).