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

C12H12ClN3O2 — CID 43652323

IUPAC1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid
SMILESCC(C)c1nc(C(=O)O)nn1-c1ccccc1Cl
InChIInChI=1S/C12H12ClN3O2/c1-7(2)11-14-10(12(17)18)15-16(11)9-6-4-3-5-8(9)13/h3-7H,1-2H3,(H,17,18)
InChIKeyLVSSPVOKEFXJHF-UHFFFAOYSA-N
MW265.70 g/mol
LogP2.74
Rot. Bonds3

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

1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid (PubChem CID 43652323) has the molecular formula C12H12ClN3O2 and a molecular weight of 265.70 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid
PubChem CID43652323
Molecular FormulaC12H12ClN3O2
Molecular Weight265.70 g/mol
Exact Mass265.06
IUPAC Name1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid
SMILESCC(C)c1nc(C(=O)O)nn1-c1ccccc1Cl
InChIInChI=1S/C12H12ClN3O2/c1-7(2)11-14-10(12(17)18)15-16(11)9-6-4-3-5-8(9)13/h3-7H,1-2H3,(H,17,18)
InChIKeyLVSSPVOKEFXJHF-UHFFFAOYSA-N
XLogP2.74
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.74
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-propan-2-yl-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid (CID 43652323) is 1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid is CC(C)c1nc(C(=O)O)nn1-c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid?
The InChIKey is LVSSPVOKEFXJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2/c1-7(2)11-14-10(12(17)18)15-16(11)9-6-4-3-5-8(9)13/h3-7H,1-2H3,(H,17,18).
What are the key properties of 1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid?
1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid has a molecular weight of 265.70 g/mol, XLogP of 2.74, 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-propan-2-yl-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 43652323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).