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

C13H13N5O3 — CID 79312333

IUPAC1-[1-(phenylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(C2CN(C(=O)Nc3ccccc3)C2)nn1
InChIInChI=1S/C13H13N5O3/c19-12(20)11-8-18(16-15-11)10-6-17(7-10)13(21)14-9-4-2-1-3-5-9/h1-5,8,10H,6-7H2,(H,14,21)(H,19,20)
InChIKeyFQBBYAYKWNPULO-UHFFFAOYSA-N
MW287.28 g/mol
LogP1.07
Rot. Bonds3

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

1-[1-(phenylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid (PubChem CID 79312333) has the molecular formula C13H13N5O3 and a molecular weight of 287.28 g/mol. Its IUPAC name is 1-[1-(phenylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(phenylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid
PubChem CID79312333
Molecular FormulaC13H13N5O3
Molecular Weight287.28 g/mol
Exact Mass287.10
IUPAC Name1-[1-(phenylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(C2CN(C(=O)Nc3ccccc3)C2)nn1
InChIInChI=1S/C13H13N5O3/c19-12(20)11-8-18(16-15-11)10-6-17(7-10)13(21)14-9-4-2-1-3-5-9/h1-5,8,10H,6-7H2,(H,14,21)(H,19,20)
InChIKeyFQBBYAYKWNPULO-UHFFFAOYSA-N
XLogP1.07
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(pyridin-3-ylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311465
N-phenyl-3-(4-phenyltriazol-1-yl)pyrrolidine-1-carboxamide
CID 121150130
1-[1-(tert-butylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311077
1-[1-(pentan-3-ylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79309678
1-[1-(3-methylpentan-3-ylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 106330658
1-[1-(2-methoxyethylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79312191
1-[1-(cyclopentylmethylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311935
N-phenyl-3-pyrrolidin-1-ylazetidine-1-carboxamide
CID 23140407
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
1-[1-[(3-methylcyclopentyl)carbamoyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 114548843

Frequently Asked Questions

What is the IUPAC name of 1-[1-(phenylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid?
The IUPAC name of 1-[1-(phenylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid (CID 79312333) is 1-[1-(phenylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-(phenylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[1-(phenylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid is O=C(O)c1cn(C2CN(C(=O)Nc3ccccc3)C2)nn1.
What is the InChIKey of 1-[1-(phenylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid?
The InChIKey is FQBBYAYKWNPULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O3/c19-12(20)11-8-18(16-15-11)10-6-17(7-10)13(21)14-9-4-2-1-3-5-9/h1-5,8,10H,6-7H2,(H,14,21)(H,19,20).
What are the key properties of 1-[1-(phenylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid?
1-[1-(phenylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid has a molecular weight of 287.28 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(phenylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 79312333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).