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

C12H11Cl2N3O2 — CID 43652650

IUPAC1-(2,5-dichlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid
SMILESCC(C)c1nc(C(=O)O)nn1-c1cc(Cl)ccc1Cl
InChIInChI=1S/C12H11Cl2N3O2/c1-6(2)11-15-10(12(18)19)16-17(11)9-5-7(13)3-4-8(9)14/h3-6H,1-2H3,(H,18,19)
InChIKeyZFUWJXXSRFISIA-UHFFFAOYSA-N
MW300.15 g/mol
LogP3.40
Rot. Bonds3

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

1-(2,5-dichlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid (PubChem CID 43652650) has the molecular formula C12H11Cl2N3O2 and a molecular weight of 300.15 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid
PubChem CID43652650
Molecular FormulaC12H11Cl2N3O2
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name1-(2,5-dichlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid
SMILESCC(C)c1nc(C(=O)O)nn1-c1cc(Cl)ccc1Cl
InChIInChI=1S/C12H11Cl2N3O2/c1-6(2)11-15-10(12(18)19)16-17(11)9-5-7(13)3-4-8(9)14/h3-6H,1-2H3,(H,18,19)
InChIKeyZFUWJXXSRFISIA-UHFFFAOYSA-N
XLogP3.40
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 1-(2,5-dichlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid (CID 43652650) is 1-(2,5-dichlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 1-(2,5-dichlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 1-(2,5-dichlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid is CC(C)c1nc(C(=O)O)nn1-c1cc(Cl)ccc1Cl.
What is the InChIKey of 1-(2,5-dichlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid?
The InChIKey is ZFUWJXXSRFISIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2N3O2/c1-6(2)11-15-10(12(18)19)16-17(11)9-5-7(13)3-4-8(9)14/h3-6H,1-2H3,(H,18,19).
What are the key properties of 1-(2,5-dichlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid?
1-(2,5-dichlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid has a molecular weight of 300.15 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 43652650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).