1-[1-[(5-bromo-3-pyridinyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid

C12H12BrN5O2 — CID 104800474

IUPAC1-[1-[(5-bromo-3-pyridinyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(C2CN(Cc3cncc(Br)c3)C2)nn1
InChIInChI=1S/C12H12BrN5O2/c13-9-1-8(2-14-3-9)4-17-5-10(6-17)18-7-11(12(19)20)15-16-18/h1-3,7,10H,4-6H2,(H,19,20)
InChIKeyZERLCRKFJXKRAN-UHFFFAOYSA-N
MW338.17 g/mol
LogP1.19
Rot. Bonds4

About 1-[1-[(5-bromo-3-pyridinyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid

1-[1-[(5-bromo-3-pyridinyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid (PubChem CID 104800474) has the molecular formula C12H12BrN5O2 and a molecular weight of 338.17 g/mol. Its IUPAC name is 1-[1-[(5-bromo-3-pyridinyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[(5-bromo-3-pyridinyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid
PubChem CID104800474
Molecular FormulaC12H12BrN5O2
Molecular Weight338.17 g/mol
Exact Mass337.02
IUPAC Name1-[1-[(5-bromo-3-pyridinyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(C2CN(Cc3cncc(Br)c3)C2)nn1
InChIInChI=1S/C12H12BrN5O2/c13-9-1-8(2-14-3-9)4-17-5-10(6-17)18-7-11(12(19)20)15-16-18/h1-3,7,10H,4-6H2,(H,19,20)
InChIKeyZERLCRKFJXKRAN-UHFFFAOYSA-N
XLogP1.19
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.17
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5-bromo-3-pyridinyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid?
The IUPAC name of 1-[1-[(5-bromo-3-pyridinyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid (CID 104800474) is 1-[1-[(5-bromo-3-pyridinyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-[(5-bromo-3-pyridinyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[1-[(5-bromo-3-pyridinyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid is O=C(O)c1cn(C2CN(Cc3cncc(Br)c3)C2)nn1.
What is the InChIKey of 1-[1-[(5-bromo-3-pyridinyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid?
The InChIKey is ZERLCRKFJXKRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN5O2/c13-9-1-8(2-14-3-9)4-17-5-10(6-17)18-7-11(12(19)20)15-16-18/h1-3,7,10H,4-6H2,(H,19,20).
What are the key properties of 1-[1-[(5-bromo-3-pyridinyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid?
1-[1-[(5-bromo-3-pyridinyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid has a molecular weight of 338.17 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(5-bromo-3-pyridinyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 104800474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).