5-(3,4-dichlorophenyl)-2H-triazole-4-carboxylic acid

C9H5Cl2N3O2 — CID 83656916

IUPAC5-(3,4-dichlorophenyl)-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H5Cl2N3O2/c10-5-2-1-4(3-6(5)11)7-8(9(15)16)13-14-12-7/h1-3H,(H,15,16)(H,12,13,14)
InChIKeyWVWRJXCSOVLUCM-UHFFFAOYSA-N
MW258.06 g/mol
LogP2.48
Rot. Bonds2

About 5-(3,4-dichlorophenyl)-2H-triazole-4-carboxylic acid

5-(3,4-dichlorophenyl)-2H-triazole-4-carboxylic acid (PubChem CID 83656916) has the molecular formula C9H5Cl2N3O2 and a molecular weight of 258.06 g/mol. Its IUPAC name is 5-(3,4-dichlorophenyl)-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3,4-dichlorophenyl)-2H-triazole-4-carboxylic acid
PubChem CID83656916
Molecular FormulaC9H5Cl2N3O2
Molecular Weight258.06 g/mol
Exact Mass256.98
IUPAC Name5-(3,4-dichlorophenyl)-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H5Cl2N3O2/c10-5-2-1-4(3-6(5)11)7-8(9(15)16)13-14-12-7/h1-3H,(H,15,16)(H,12,13,14)
InChIKeyWVWRJXCSOVLUCM-UHFFFAOYSA-N
XLogP2.48
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.06
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-(3,4-dichlorophenyl)-2H-triazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dichlorophenyl)-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-(3,4-dichlorophenyl)-2H-triazole-4-carboxylic acid (CID 83656916) is 5-(3,4-dichlorophenyl)-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-(3,4-dichlorophenyl)-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-(3,4-dichlorophenyl)-2H-triazole-4-carboxylic acid is O=C(O)c1n[nH]nc1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-(3,4-dichlorophenyl)-2H-triazole-4-carboxylic acid?
The InChIKey is WVWRJXCSOVLUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl2N3O2/c10-5-2-1-4(3-6(5)11)7-8(9(15)16)13-14-12-7/h1-3H,(H,15,16)(H,12,13,14).
What are the key properties of 5-(3,4-dichlorophenyl)-2H-triazole-4-carboxylic acid?
5-(3,4-dichlorophenyl)-2H-triazole-4-carboxylic acid has a molecular weight of 258.06 g/mol, XLogP of 2.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dichlorophenyl)-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 83656916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).