1-[1-(5-bromopyridine-2-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid

C12H10BrN5O3 — CID 79309369

IUPAC1-[1-(5-bromopyridine-2-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(C2CN(C(=O)c3ccc(Br)cn3)C2)nn1
InChIInChI=1S/C12H10BrN5O3/c13-7-1-2-9(14-3-7)11(19)17-4-8(5-17)18-6-10(12(20)21)15-16-18/h1-3,6,8H,4-5H2,(H,20,21)
InChIKeyABZFHJHYEAQJPN-UHFFFAOYSA-N
MW352.15 g/mol
LogP0.83
Rot. Bonds3

About 1-[1-(5-bromopyridine-2-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid

1-[1-(5-bromopyridine-2-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid (PubChem CID 79309369) has the molecular formula C12H10BrN5O3 and a molecular weight of 352.15 g/mol. Its IUPAC name is 1-[1-(5-bromopyridine-2-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(5-bromopyridine-2-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid
PubChem CID79309369
Molecular FormulaC12H10BrN5O3
Molecular Weight352.15 g/mol
Exact Mass351.00
IUPAC Name1-[1-(5-bromopyridine-2-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(C2CN(C(=O)c3ccc(Br)cn3)C2)nn1
InChIInChI=1S/C12H10BrN5O3/c13-7-1-2-9(14-3-7)11(19)17-4-8(5-17)18-6-10(12(20)21)15-16-18/h1-3,6,8H,4-5H2,(H,20,21)
InChIKeyABZFHJHYEAQJPN-UHFFFAOYSA-N
XLogP0.83
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.15
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(5-fluoropyridine-2-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 104638330
1-[1-(2-amino-1,3-thiazole-4-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79309150
1-[1-(6-oxopyran-3-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79310852
1-[1-(3-iodobenzoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79310613
1-(1-prop-2-ynoylazetidin-3-yl)triazole-4-carboxylic acid
CID 79309642
1-[1-(2-methylpropanoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79308885
1-[1-(3,4-dimethylpyrrolidine-1-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311104
1-[1-(2-oxo-1,3-dihydroimidazole-4-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79310641
1-[1-(phenylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79312333
1-[1-[(4-bromo-2-fluorophenyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79310906
1-[1-(oxane-3-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79310648
1-[1-(tert-butylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311077

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-bromopyridine-2-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid?
The IUPAC name of 1-[1-(5-bromopyridine-2-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid (CID 79309369) is 1-[1-(5-bromopyridine-2-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-(5-bromopyridine-2-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[1-(5-bromopyridine-2-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid is O=C(O)c1cn(C2CN(C(=O)c3ccc(Br)cn3)C2)nn1.
What is the InChIKey of 1-[1-(5-bromopyridine-2-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid?
The InChIKey is ABZFHJHYEAQJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN5O3/c13-7-1-2-9(14-3-7)11(19)17-4-8(5-17)18-6-10(12(20)21)15-16-18/h1-3,6,8H,4-5H2,(H,20,21).
What are the key properties of 1-[1-(5-bromopyridine-2-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid?
1-[1-(5-bromopyridine-2-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid has a molecular weight of 352.15 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-bromopyridine-2-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 79309369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).