1-[1-[(4-bromo-2-fluorophenyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid

C13H12BrFN4O2 — CID 79310906

IUPAC1-[1-[(4-bromo-2-fluorophenyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(C2CN(Cc3ccc(Br)cc3F)C2)nn1
InChIInChI=1S/C13H12BrFN4O2/c14-9-2-1-8(11(15)3-9)4-18-5-10(6-18)19-7-12(13(20)21)16-17-19/h1-3,7,10H,4-6H2,(H,20,21)
InChIKeyCDMAOVNSXQGWFH-UHFFFAOYSA-N
MW355.17 g/mol
LogP1.93
Rot. Bonds4

About 1-[1-[(4-bromo-2-fluorophenyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid

1-[1-[(4-bromo-2-fluorophenyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid (PubChem CID 79310906) has the molecular formula C13H12BrFN4O2 and a molecular weight of 355.17 g/mol. Its IUPAC name is 1-[1-[(4-bromo-2-fluorophenyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[(4-bromo-2-fluorophenyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid
PubChem CID79310906
Molecular FormulaC13H12BrFN4O2
Molecular Weight355.17 g/mol
Exact Mass354.01
IUPAC Name1-[1-[(4-bromo-2-fluorophenyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(C2CN(Cc3ccc(Br)cc3F)C2)nn1
InChIInChI=1S/C13H12BrFN4O2/c14-9-2-1-8(11(15)3-9)4-18-5-10(6-18)19-7-12(13(20)21)16-17-19/h1-3,7,10H,4-6H2,(H,20,21)
InChIKeyCDMAOVNSXQGWFH-UHFFFAOYSA-N
XLogP1.93
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.17
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-bromo-2-fluorophenyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid?
The IUPAC name of 1-[1-[(4-bromo-2-fluorophenyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid (CID 79310906) is 1-[1-[(4-bromo-2-fluorophenyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-[(4-bromo-2-fluorophenyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[1-[(4-bromo-2-fluorophenyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid is O=C(O)c1cn(C2CN(Cc3ccc(Br)cc3F)C2)nn1.
What is the InChIKey of 1-[1-[(4-bromo-2-fluorophenyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid?
The InChIKey is CDMAOVNSXQGWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN4O2/c14-9-2-1-8(11(15)3-9)4-18-5-10(6-18)19-7-12(13(20)21)16-17-19/h1-3,7,10H,4-6H2,(H,20,21).
What are the key properties of 1-[1-[(4-bromo-2-fluorophenyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid?
1-[1-[(4-bromo-2-fluorophenyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid has a molecular weight of 355.17 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-bromo-2-fluorophenyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 79310906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).