1-[1-[3-(1,2,4-triazol-1-yl)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid

C11H13N7O3 — CID 79309123

IUPAC1-[1-[3-(1,2,4-triazol-1-yl)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(C2CN(C(=O)CCn3cncn3)C2)nn1
InChIInChI=1S/C11H13N7O3/c19-10(1-2-17-7-12-6-13-17)16-3-8(4-16)18-5-9(11(20)21)14-15-18/h5-8H,1-4H2,(H,20,21)
InChIKeyWDGWESHBSIYUAS-UHFFFAOYSA-N
MW291.27 g/mol
LogP-0.96
Rot. Bonds5

About 1-[1-[3-(1,2,4-triazol-1-yl)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid

1-[1-[3-(1,2,4-triazol-1-yl)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid (PubChem CID 79309123) has the molecular formula C11H13N7O3 and a molecular weight of 291.27 g/mol. Its IUPAC name is 1-[1-[3-(1,2,4-triazol-1-yl)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[3-(1,2,4-triazol-1-yl)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid
PubChem CID79309123
Molecular FormulaC11H13N7O3
Molecular Weight291.27 g/mol
Exact Mass291.11
IUPAC Name1-[1-[3-(1,2,4-triazol-1-yl)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(C2CN(C(=O)CCn3cncn3)C2)nn1
InChIInChI=1S/C11H13N7O3/c19-10(1-2-17-7-12-6-13-17)16-3-8(4-16)18-5-9(11(20)21)14-15-18/h5-8H,1-4H2,(H,20,21)
InChIKeyWDGWESHBSIYUAS-UHFFFAOYSA-N
XLogP-0.96
TPSA119.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 5-0.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(1,2,4-triazol-1-yl)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid?
The IUPAC name of 1-[1-[3-(1,2,4-triazol-1-yl)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid (CID 79309123) is 1-[1-[3-(1,2,4-triazol-1-yl)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-[3-(1,2,4-triazol-1-yl)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[1-[3-(1,2,4-triazol-1-yl)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid is O=C(O)c1cn(C2CN(C(=O)CCn3cncn3)C2)nn1.
What is the InChIKey of 1-[1-[3-(1,2,4-triazol-1-yl)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid?
The InChIKey is WDGWESHBSIYUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N7O3/c19-10(1-2-17-7-12-6-13-17)16-3-8(4-16)18-5-9(11(20)21)14-15-18/h5-8H,1-4H2,(H,20,21).
What are the key properties of 1-[1-[3-(1,2,4-triazol-1-yl)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid?
1-[1-[3-(1,2,4-triazol-1-yl)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid has a molecular weight of 291.27 g/mol, XLogP of -0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(1,2,4-triazol-1-yl)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 79309123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).