1-[1-(3-iodobenzoyl)azetidin-3-yl]triazole-4-carboxylic acid

C13H11IN4O3 — CID 79310613

IUPAC1-[1-(3-iodobenzoyl)azetidin-3-yl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(C2CN(C(=O)c3cccc(I)c3)C2)nn1
InChIInChI=1S/C13H11IN4O3/c14-9-3-1-2-8(4-9)12(19)17-5-10(6-17)18-7-11(13(20)21)15-16-18/h1-4,7,10H,5-6H2,(H,20,21)
InChIKeyACAABSODNMVFQW-UHFFFAOYSA-N
MW398.16 g/mol
LogP1.28
Rot. Bonds3

About 1-[1-(3-iodobenzoyl)azetidin-3-yl]triazole-4-carboxylic acid

1-[1-(3-iodobenzoyl)azetidin-3-yl]triazole-4-carboxylic acid (PubChem CID 79310613) has the molecular formula C13H11IN4O3 and a molecular weight of 398.16 g/mol. Its IUPAC name is 1-[1-(3-iodobenzoyl)azetidin-3-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(3-iodobenzoyl)azetidin-3-yl]triazole-4-carboxylic acid
PubChem CID79310613
Molecular FormulaC13H11IN4O3
Molecular Weight398.16 g/mol
Exact Mass397.99
IUPAC Name1-[1-(3-iodobenzoyl)azetidin-3-yl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(C2CN(C(=O)c3cccc(I)c3)C2)nn1
InChIInChI=1S/C13H11IN4O3/c14-9-3-1-2-8(4-9)12(19)17-5-10(6-17)18-7-11(13(20)21)15-16-18/h1-4,7,10H,5-6H2,(H,20,21)
InChIKeyACAABSODNMVFQW-UHFFFAOYSA-N
XLogP1.28
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.16
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(6-oxopyran-3-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79310852
(3-iodophenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone
CID 66202818
1-[1-(phenylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79312333
1-[1-(5-fluoropyridine-2-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 104638330
1-[1-(5-bromopyridine-2-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79309369
2-[1-(3-iodobenzoyl)azetidin-3-yl]acetic acid
CID 64605804
1-[1-(2-methylpropanoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79308885
1-(1-prop-2-ynoylazetidin-3-yl)triazole-4-carboxylic acid
CID 79309642
1-[1-(3,4-dimethylpyrrolidine-1-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311104
azetidin-1-yl-(3-iodophenyl)methanone
CID 58181602
1-[1-(2-oxo-1,3-dihydroimidazole-4-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79310641
1-[1-(2-amino-1,3-thiazole-4-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79309150

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-iodobenzoyl)azetidin-3-yl]triazole-4-carboxylic acid?
The IUPAC name of 1-[1-(3-iodobenzoyl)azetidin-3-yl]triazole-4-carboxylic acid (CID 79310613) is 1-[1-(3-iodobenzoyl)azetidin-3-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-(3-iodobenzoyl)azetidin-3-yl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[1-(3-iodobenzoyl)azetidin-3-yl]triazole-4-carboxylic acid is O=C(O)c1cn(C2CN(C(=O)c3cccc(I)c3)C2)nn1.
What is the InChIKey of 1-[1-(3-iodobenzoyl)azetidin-3-yl]triazole-4-carboxylic acid?
The InChIKey is ACAABSODNMVFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11IN4O3/c14-9-3-1-2-8(4-9)12(19)17-5-10(6-17)18-7-11(13(20)21)15-16-18/h1-4,7,10H,5-6H2,(H,20,21).
What are the key properties of 1-[1-(3-iodobenzoyl)azetidin-3-yl]triazole-4-carboxylic acid?
1-[1-(3-iodobenzoyl)azetidin-3-yl]triazole-4-carboxylic acid has a molecular weight of 398.16 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-iodobenzoyl)azetidin-3-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 79310613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).