1-[1-(2-amino-2-thiophen-2-ylacetyl)azetidin-3-yl]triazole-4-carboxylic acid

C12H13N5O3S — CID 115287483

IUPAC1-[1-(2-amino-2-thiophen-2-ylacetyl)azetidin-3-yl]triazole-4-carboxylic acid
SMILESNC(C(=O)N1CC(n2cc(C(=O)O)nn2)C1)c1cccs1
InChIInChI=1S/C12H13N5O3S/c13-10(9-2-1-3-21-9)11(18)16-4-7(5-16)17-6-8(12(19)20)14-15-17/h1-3,6-7,10H,4-5,13H2,(H,19,20)
InChIKeyVAIKOGKHMUVTGH-UHFFFAOYSA-N
MW307.34 g/mol
LogP0.12
Rot. Bonds4

About 1-[1-(2-amino-2-thiophen-2-ylacetyl)azetidin-3-yl]triazole-4-carboxylic acid

1-[1-(2-amino-2-thiophen-2-ylacetyl)azetidin-3-yl]triazole-4-carboxylic acid (PubChem CID 115287483) has the molecular formula C12H13N5O3S and a molecular weight of 307.34 g/mol. Its IUPAC name is 1-[1-(2-amino-2-thiophen-2-ylacetyl)azetidin-3-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2-amino-2-thiophen-2-ylacetyl)azetidin-3-yl]triazole-4-carboxylic acid
PubChem CID115287483
Molecular FormulaC12H13N5O3S
Molecular Weight307.34 g/mol
Exact Mass307.07
IUPAC Name1-[1-(2-amino-2-thiophen-2-ylacetyl)azetidin-3-yl]triazole-4-carboxylic acid
SMILESNC(C(=O)N1CC(n2cc(C(=O)O)nn2)C1)c1cccs1
InChIInChI=1S/C12H13N5O3S/c13-10(9-2-1-3-21-9)11(18)16-4-7(5-16)17-6-8(12(19)20)14-15-17/h1-3,6-7,10H,4-5,13H2,(H,19,20)
InChIKeyVAIKOGKHMUVTGH-UHFFFAOYSA-N
XLogP0.12
TPSA114.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-amino-2-thiophen-2-ylacetyl)azetidin-3-yl]triazole-4-carboxylic acid?
The IUPAC name of 1-[1-(2-amino-2-thiophen-2-ylacetyl)azetidin-3-yl]triazole-4-carboxylic acid (CID 115287483) is 1-[1-(2-amino-2-thiophen-2-ylacetyl)azetidin-3-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-(2-amino-2-thiophen-2-ylacetyl)azetidin-3-yl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[1-(2-amino-2-thiophen-2-ylacetyl)azetidin-3-yl]triazole-4-carboxylic acid is NC(C(=O)N1CC(n2cc(C(=O)O)nn2)C1)c1cccs1.
What is the InChIKey of 1-[1-(2-amino-2-thiophen-2-ylacetyl)azetidin-3-yl]triazole-4-carboxylic acid?
The InChIKey is VAIKOGKHMUVTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3S/c13-10(9-2-1-3-21-9)11(18)16-4-7(5-16)17-6-8(12(19)20)14-15-17/h1-3,6-7,10H,4-5,13H2,(H,19,20).
What are the key properties of 1-[1-(2-amino-2-thiophen-2-ylacetyl)azetidin-3-yl]triazole-4-carboxylic acid?
1-[1-(2-amino-2-thiophen-2-ylacetyl)azetidin-3-yl]triazole-4-carboxylic acid has a molecular weight of 307.34 g/mol, XLogP of 0.12, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-amino-2-thiophen-2-ylacetyl)azetidin-3-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 115287483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).