1-[1-(4-chlorophenyl)propyl]triazole-4-carboxylic acid

C12H12ClN3O2 — CID 175670693

IUPAC1-[1-(4-chlorophenyl)propyl]triazole-4-carboxylic acid
SMILESCCC(c1ccc(Cl)cc1)n1cc(C(=O)O)nn1
InChIInChI=1S/C12H12ClN3O2/c1-2-11(8-3-5-9(13)6-4-8)16-7-10(12(17)18)14-15-16/h3-7,11H,2H2,1H3,(H,17,18)
InChIKeyIRJIJVWTBZKXNH-UHFFFAOYSA-N
MW265.70 g/mol
LogP2.63
Rot. Bonds4

About 1-[1-(4-chlorophenyl)propyl]triazole-4-carboxylic acid

1-[1-(4-chlorophenyl)propyl]triazole-4-carboxylic acid (PubChem CID 175670693) has the molecular formula C12H12ClN3O2 and a molecular weight of 265.70 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)propyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)propyl]triazole-4-carboxylic acid
PubChem CID175670693
Molecular FormulaC12H12ClN3O2
Molecular Weight265.70 g/mol
Exact Mass265.06
IUPAC Name1-[1-(4-chlorophenyl)propyl]triazole-4-carboxylic acid
SMILESCCC(c1ccc(Cl)cc1)n1cc(C(=O)O)nn1
InChIInChI=1S/C12H12ClN3O2/c1-2-11(8-3-5-9(13)6-4-8)16-7-10(12(17)18)14-15-16/h3-7,11H,2H2,1H3,(H,17,18)
InChIKeyIRJIJVWTBZKXNH-UHFFFAOYSA-N
XLogP2.63
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)propyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[1-(4-chlorophenyl)propyl]triazole-4-carboxylic acid (CID 175670693) is 1-[1-(4-chlorophenyl)propyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-(4-chlorophenyl)propyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[1-(4-chlorophenyl)propyl]triazole-4-carboxylic acid is CCC(c1ccc(Cl)cc1)n1cc(C(=O)O)nn1.
What is the InChIKey of 1-[1-(4-chlorophenyl)propyl]triazole-4-carboxylic acid?
The InChIKey is IRJIJVWTBZKXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2/c1-2-11(8-3-5-9(13)6-4-8)16-7-10(12(17)18)14-15-16/h3-7,11H,2H2,1H3,(H,17,18).
What are the key properties of 1-[1-(4-chlorophenyl)propyl]triazole-4-carboxylic acid?
1-[1-(4-chlorophenyl)propyl]triazole-4-carboxylic acid has a molecular weight of 265.70 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)propyl]triazole-4-carboxylic acid is sourced from PubChem (CID 175670693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).