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

C12H15N5O3 — CID 116678369

IUPAC1-[1-[2-(azetidin-3-ylidene)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid
SMILESCC(C(=O)N1CC(n2cc(C(=O)O)nn2)C1)=C1CNC1
InChIInChI=1S/C12H15N5O3/c1-7(8-2-13-3-8)11(18)16-4-9(5-16)17-6-10(12(19)20)14-15-17/h6,9,13H,2-5H2,1H3,(H,19,20)
InChIKeyQMWPFHYWLJJMNH-UHFFFAOYSA-N
MW277.28 g/mol
LogP-0.72
Rot. Bonds3

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

1-[1-[2-(azetidin-3-ylidene)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid (PubChem CID 116678369) has the molecular formula C12H15N5O3 and a molecular weight of 277.28 g/mol. Its IUPAC name is 1-[1-[2-(azetidin-3-ylidene)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[2-(azetidin-3-ylidene)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid
PubChem CID116678369
Molecular FormulaC12H15N5O3
Molecular Weight277.28 g/mol
Exact Mass277.12
IUPAC Name1-[1-[2-(azetidin-3-ylidene)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid
SMILESCC(C(=O)N1CC(n2cc(C(=O)O)nn2)C1)=C1CNC1
InChIInChI=1S/C12H15N5O3/c1-7(8-2-13-3-8)11(18)16-4-9(5-16)17-6-10(12(19)20)14-15-17/h6,9,13H,2-5H2,1H3,(H,19,20)
InChIKeyQMWPFHYWLJJMNH-UHFFFAOYSA-N
XLogP-0.72
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(azetidin-3-ylidene)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid?
The IUPAC name of 1-[1-[2-(azetidin-3-ylidene)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid (CID 116678369) is 1-[1-[2-(azetidin-3-ylidene)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-[2-(azetidin-3-ylidene)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[1-[2-(azetidin-3-ylidene)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid is CC(C(=O)N1CC(n2cc(C(=O)O)nn2)C1)=C1CNC1.
What is the InChIKey of 1-[1-[2-(azetidin-3-ylidene)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid?
The InChIKey is QMWPFHYWLJJMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3/c1-7(8-2-13-3-8)11(18)16-4-9(5-16)17-6-10(12(19)20)14-15-17/h6,9,13H,2-5H2,1H3,(H,19,20).
What are the key properties of 1-[1-[2-(azetidin-3-ylidene)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid?
1-[1-[2-(azetidin-3-ylidene)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid has a molecular weight of 277.28 g/mol, XLogP of -0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(azetidin-3-ylidene)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 116678369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).