1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carboxylic acid

C12H10ClN3O2 — CID 43652324

IUPAC1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1nc(C2CC2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C12H10ClN3O2/c13-8-3-1-2-4-9(8)16-11(7-5-6-7)14-10(15-16)12(17)18/h1-4,7H,5-6H2,(H,17,18)
InChIKeyJJRBRDQMNYQRHA-UHFFFAOYSA-N
MW263.68 g/mol
LogP2.50
Rot. Bonds3

About 1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carboxylic acid

1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carboxylic acid (PubChem CID 43652324) has the molecular formula C12H10ClN3O2 and a molecular weight of 263.68 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carboxylic acid
PubChem CID43652324
Molecular FormulaC12H10ClN3O2
Molecular Weight263.68 g/mol
Exact Mass263.05
IUPAC Name1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1nc(C2CC2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C12H10ClN3O2/c13-8-3-1-2-4-9(8)16-11(7-5-6-7)14-10(15-16)12(17)18/h1-4,7H,5-6H2,(H,17,18)
InChIKeyJJRBRDQMNYQRHA-UHFFFAOYSA-N
XLogP2.50
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.68
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carboxylic acid (CID 43652324) is 1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carboxylic acid is O=C(O)c1nc(C2CC2)n(-c2ccccc2Cl)n1.
What is the InChIKey of 1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carboxylic acid?
The InChIKey is JJRBRDQMNYQRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O2/c13-8-3-1-2-4-9(8)16-11(7-5-6-7)14-10(15-16)12(17)18/h1-4,7H,5-6H2,(H,17,18).
What are the key properties of 1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carboxylic acid?
1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carboxylic acid has a molecular weight of 263.68 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 43652324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).