1-[1-[(2-chloro-6-fluorophenyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid

C13H12ClFN4O2 — CID 79311302

IUPAC1-[1-[(2-chloro-6-fluorophenyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(C2CN(Cc3c(F)cccc3Cl)C2)nn1
InChIInChI=1S/C13H12ClFN4O2/c14-10-2-1-3-11(15)9(10)6-18-4-8(5-18)19-7-12(13(20)21)16-17-19/h1-3,7-8H,4-6H2,(H,20,21)
InChIKeyUZSDETCBCOFKDJ-UHFFFAOYSA-N
MW310.72 g/mol
LogP1.83
Rot. Bonds4

About 1-[1-[(2-chloro-6-fluorophenyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid

1-[1-[(2-chloro-6-fluorophenyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid (PubChem CID 79311302) has the molecular formula C13H12ClFN4O2 and a molecular weight of 310.72 g/mol. Its IUPAC name is 1-[1-[(2-chloro-6-fluorophenyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[(2-chloro-6-fluorophenyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid
PubChem CID79311302
Molecular FormulaC13H12ClFN4O2
Molecular Weight310.72 g/mol
Exact Mass310.06
IUPAC Name1-[1-[(2-chloro-6-fluorophenyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(C2CN(Cc3c(F)cccc3Cl)C2)nn1
InChIInChI=1S/C13H12ClFN4O2/c14-10-2-1-3-11(15)9(10)6-18-4-8(5-18)19-7-12(13(20)21)16-17-19/h1-3,7-8H,4-6H2,(H,20,21)
InChIKeyUZSDETCBCOFKDJ-UHFFFAOYSA-N
XLogP1.83
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.72
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]-N-(2-hydroxyethyl)triazole-4-carboxamide
CID 45250095
1-[(2-chloro-6-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 21282641
1-[1-[(4-bromo-2-fluorophenyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79310906
1-[1-[(3-chloro-4-methylphenyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 106819023
1-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-N,N-diethyltriazole-4-carboxamide
CID 25326216
1-[1-(2-piperidin-1-ylethyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311767
1-[1-(3-aminopropyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79309694
1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 68537453
[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 25249332
1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxamide
CID 25246880
1-[1-(1,3-thiazol-4-ylmethyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79310698
1-[(2-chloro-6-fluorophenyl)methyl]-3-(chloromethyl)azetidine
CID 130531122

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chloro-6-fluorophenyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid?
The IUPAC name of 1-[1-[(2-chloro-6-fluorophenyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid (CID 79311302) is 1-[1-[(2-chloro-6-fluorophenyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-[(2-chloro-6-fluorophenyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[1-[(2-chloro-6-fluorophenyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid is O=C(O)c1cn(C2CN(Cc3c(F)cccc3Cl)C2)nn1.
What is the InChIKey of 1-[1-[(2-chloro-6-fluorophenyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid?
The InChIKey is UZSDETCBCOFKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN4O2/c14-10-2-1-3-11(15)9(10)6-18-4-8(5-18)19-7-12(13(20)21)16-17-19/h1-3,7-8H,4-6H2,(H,20,21).
What are the key properties of 1-[1-[(2-chloro-6-fluorophenyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid?
1-[1-[(2-chloro-6-fluorophenyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid has a molecular weight of 310.72 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chloro-6-fluorophenyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 79311302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).