1-(4-chlorophenyl)triazole-4-carboxylic acid

C9H6ClN3O2 — CID 28743218

IUPAC1-(4-chlorophenyl)triazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc(Cl)cc2)nn1
InChIInChI=1S/C9H6ClN3O2/c10-6-1-3-7(4-2-6)13-5-8(9(14)15)11-12-13/h1-5H,(H,14,15)
InChIKeyOVGSNJOPTZYJNZ-UHFFFAOYSA-N
MW223.62 g/mol
LogP1.62
Rot. Bonds2

About 1-(4-chlorophenyl)triazole-4-carboxylic acid

1-(4-chlorophenyl)triazole-4-carboxylic acid (PubChem CID 28743218) has the molecular formula C9H6ClN3O2 and a molecular weight of 223.62 g/mol. Its IUPAC name is 1-(4-chlorophenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-chlorophenyl)triazole-4-carboxylic acid
PubChem CID28743218
Molecular FormulaC9H6ClN3O2
Molecular Weight223.62 g/mol
Exact Mass223.01
IUPAC Name1-(4-chlorophenyl)triazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc(Cl)cc2)nn1
InChIInChI=1S/C9H6ClN3O2/c10-6-1-3-7(4-2-6)13-5-8(9(14)15)11-12-13/h1-5H,(H,14,15)
InChIKeyOVGSNJOPTZYJNZ-UHFFFAOYSA-N
XLogP1.62
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.62
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(4-chlorophenyl)triazole-4-carboxylic acid (CID 28743218) is 1-(4-chlorophenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-chlorophenyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(4-chlorophenyl)triazole-4-carboxylic acid is O=C(O)c1cn(-c2ccc(Cl)cc2)nn1.
What is the InChIKey of 1-(4-chlorophenyl)triazole-4-carboxylic acid?
The InChIKey is OVGSNJOPTZYJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN3O2/c10-6-1-3-7(4-2-6)13-5-8(9(14)15)11-12-13/h1-5H,(H,14,15).
What are the key properties of 1-(4-chlorophenyl)triazole-4-carboxylic acid?
1-(4-chlorophenyl)triazole-4-carboxylic acid has a molecular weight of 223.62 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 28743218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).