1-[1-(1H-imidazol-2-ylmethylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid

C11H13N7O3 — CID 79311961

IUPAC1-[1-(1H-imidazol-2-ylmethylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(C2CN(C(=O)NCc3ncc[nH]3)C2)nn1
InChIInChI=1S/C11H13N7O3/c19-10(20)8-6-18(16-15-8)7-4-17(5-7)11(21)14-3-9-12-1-2-13-9/h1-2,6-7H,3-5H2,(H,12,13)(H,14,21)(H,19,20)
InChIKeyJNYDUVIYPZCAJX-UHFFFAOYSA-N
MW291.27 g/mol
LogP-0.53
Rot. Bonds4

About 1-[1-(1H-imidazol-2-ylmethylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid

1-[1-(1H-imidazol-2-ylmethylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid (PubChem CID 79311961) has the molecular formula C11H13N7O3 and a molecular weight of 291.27 g/mol. Its IUPAC name is 1-[1-(1H-imidazol-2-ylmethylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(1H-imidazol-2-ylmethylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid
PubChem CID79311961
Molecular FormulaC11H13N7O3
Molecular Weight291.27 g/mol
Exact Mass291.11
IUPAC Name1-[1-(1H-imidazol-2-ylmethylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(C2CN(C(=O)NCc3ncc[nH]3)C2)nn1
InChIInChI=1S/C11H13N7O3/c19-10(20)8-6-18(16-15-8)7-4-17(5-7)11(21)14-3-9-12-1-2-13-9/h1-2,6-7H,3-5H2,(H,12,13)(H,14,21)(H,19,20)
InChIKeyJNYDUVIYPZCAJX-UHFFFAOYSA-N
XLogP-0.53
TPSA129.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1H-imidazol-2-ylmethylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid?
The IUPAC name of 1-[1-(1H-imidazol-2-ylmethylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid (CID 79311961) is 1-[1-(1H-imidazol-2-ylmethylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-(1H-imidazol-2-ylmethylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[1-(1H-imidazol-2-ylmethylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid is O=C(O)c1cn(C2CN(C(=O)NCc3ncc[nH]3)C2)nn1.
What is the InChIKey of 1-[1-(1H-imidazol-2-ylmethylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid?
The InChIKey is JNYDUVIYPZCAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N7O3/c19-10(20)8-6-18(16-15-8)7-4-17(5-7)11(21)14-3-9-12-1-2-13-9/h1-2,6-7H,3-5H2,(H,12,13)(H,14,21)(H,19,20).
What are the key properties of 1-[1-(1H-imidazol-2-ylmethylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid?
1-[1-(1H-imidazol-2-ylmethylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid has a molecular weight of 291.27 g/mol, XLogP of -0.53, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1H-imidazol-2-ylmethylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 79311961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).