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

C13H10ClN5O2 — CID 79309897

IUPAC1-[1-(3-chloro-4-cyanophenyl)azetidin-3-yl]triazole-4-carboxylic acid
SMILESN#Cc1ccc(N2CC(n3cc(C(=O)O)nn3)C2)cc1Cl
InChIInChI=1S/C13H10ClN5O2/c14-11-3-9(2-1-8(11)4-15)18-5-10(6-18)19-7-12(13(20)21)16-17-19/h1-3,7,10H,5-6H2,(H,20,21)
InChIKeySKIUFXHUFGQROW-UHFFFAOYSA-N
MW303.71 g/mol
LogP1.56
Rot. Bonds3

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

1-[1-(3-chloro-4-cyanophenyl)azetidin-3-yl]triazole-4-carboxylic acid (PubChem CID 79309897) has the molecular formula C13H10ClN5O2 and a molecular weight of 303.71 g/mol. Its IUPAC name is 1-[1-(3-chloro-4-cyanophenyl)azetidin-3-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(3-chloro-4-cyanophenyl)azetidin-3-yl]triazole-4-carboxylic acid
PubChem CID79309897
Molecular FormulaC13H10ClN5O2
Molecular Weight303.71 g/mol
Exact Mass303.05
IUPAC Name1-[1-(3-chloro-4-cyanophenyl)azetidin-3-yl]triazole-4-carboxylic acid
SMILESN#Cc1ccc(N2CC(n3cc(C(=O)O)nn3)C2)cc1Cl
InChIInChI=1S/C13H10ClN5O2/c14-11-3-9(2-1-8(11)4-15)18-5-10(6-18)19-7-12(13(20)21)16-17-19/h1-3,7,10H,5-6H2,(H,20,21)
InChIKeySKIUFXHUFGQROW-UHFFFAOYSA-N
XLogP1.56
TPSA95.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.71
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chloro-4-cyanophenyl)azetidin-3-yl]triazole-4-carboxylic acid?
The IUPAC name of 1-[1-(3-chloro-4-cyanophenyl)azetidin-3-yl]triazole-4-carboxylic acid (CID 79309897) is 1-[1-(3-chloro-4-cyanophenyl)azetidin-3-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-(3-chloro-4-cyanophenyl)azetidin-3-yl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[1-(3-chloro-4-cyanophenyl)azetidin-3-yl]triazole-4-carboxylic acid is N#Cc1ccc(N2CC(n3cc(C(=O)O)nn3)C2)cc1Cl.
What is the InChIKey of 1-[1-(3-chloro-4-cyanophenyl)azetidin-3-yl]triazole-4-carboxylic acid?
The InChIKey is SKIUFXHUFGQROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN5O2/c14-11-3-9(2-1-8(11)4-15)18-5-10(6-18)19-7-12(13(20)21)16-17-19/h1-3,7,10H,5-6H2,(H,20,21).
What are the key properties of 1-[1-(3-chloro-4-cyanophenyl)azetidin-3-yl]triazole-4-carboxylic acid?
1-[1-(3-chloro-4-cyanophenyl)azetidin-3-yl]triazole-4-carboxylic acid has a molecular weight of 303.71 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chloro-4-cyanophenyl)azetidin-3-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 79309897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).