5-(4-chlorophenyl)-2H-triazole-4-carboxylic acid

C9H6ClN3O2 — CID 82372862

IUPAC5-(4-chlorophenyl)-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1-c1ccc(Cl)cc1
InChIInChI=1S/C9H6ClN3O2/c10-6-3-1-5(2-4-6)7-8(9(14)15)12-13-11-7/h1-4H,(H,14,15)(H,11,12,13)
InChIKeyHQESNQQQZZQUAK-UHFFFAOYSA-N
MW223.62 g/mol
LogP1.82
Rot. Bonds2

About 5-(4-chlorophenyl)-2H-triazole-4-carboxylic acid

5-(4-chlorophenyl)-2H-triazole-4-carboxylic acid (PubChem CID 82372862) has the molecular formula C9H6ClN3O2 and a molecular weight of 223.62 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2H-triazole-4-carboxylic acid
PubChem CID82372862
Molecular FormulaC9H6ClN3O2
Molecular Weight223.62 g/mol
Exact Mass223.01
IUPAC Name5-(4-chlorophenyl)-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1-c1ccc(Cl)cc1
InChIInChI=1S/C9H6ClN3O2/c10-6-3-1-5(2-4-6)7-8(9(14)15)12-13-11-7/h1-4H,(H,14,15)(H,11,12,13)
InChIKeyHQESNQQQZZQUAK-UHFFFAOYSA-N
XLogP1.82
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.62
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-(4-chlorophenyl)-2H-triazole-4-carboxylic acid (CID 82372862) is 5-(4-chlorophenyl)-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-(4-chlorophenyl)-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-(4-chlorophenyl)-2H-triazole-4-carboxylic acid is O=C(O)c1n[nH]nc1-c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-2H-triazole-4-carboxylic acid?
The InChIKey is HQESNQQQZZQUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN3O2/c10-6-3-1-5(2-4-6)7-8(9(14)15)12-13-11-7/h1-4H,(H,14,15)(H,11,12,13).
What are the key properties of 5-(4-chlorophenyl)-2H-triazole-4-carboxylic acid?
5-(4-chlorophenyl)-2H-triazole-4-carboxylic acid has a molecular weight of 223.62 g/mol, XLogP of 1.82, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 82372862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).