2-chloro-4-(1,2,4-triazol-1-yl)benzoic acid

C9H6ClN3O2 — CID 18795027

IUPAC2-chloro-4-(1,2,4-triazol-1-yl)benzoic acid
SMILESO=C(O)c1ccc(-n2cncn2)cc1Cl
InChIInChI=1S/C9H6ClN3O2/c10-8-3-6(13-5-11-4-12-13)1-2-7(8)9(14)15/h1-5H,(H,14,15)
InChIKeyJFHJCXYONKJMDP-UHFFFAOYSA-N
MW223.62 g/mol
LogP1.62
Rot. Bonds2

About 2-chloro-4-(1,2,4-triazol-1-yl)benzoic acid

2-chloro-4-(1,2,4-triazol-1-yl)benzoic acid (PubChem CID 18795027) has the molecular formula C9H6ClN3O2 and a molecular weight of 223.62 g/mol. Its IUPAC name is 2-chloro-4-(1,2,4-triazol-1-yl)benzoic acid.

Molecular Properties

Compound Name2-chloro-4-(1,2,4-triazol-1-yl)benzoic acid
PubChem CID18795027
Molecular FormulaC9H6ClN3O2
Molecular Weight223.62 g/mol
Exact Mass223.01
IUPAC Name2-chloro-4-(1,2,4-triazol-1-yl)benzoic acid
SMILESO=C(O)c1ccc(-n2cncn2)cc1Cl
InChIInChI=1S/C9H6ClN3O2/c10-8-3-6(13-5-11-4-12-13)1-2-7(8)9(14)15/h1-5H,(H,14,15)
InChIKeyJFHJCXYONKJMDP-UHFFFAOYSA-N
XLogP1.62
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.62
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-chloro-4-(1,2,4-triazol-1-yl)benzoic 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 2-chloro-4-(1,2,4-triazol-1-yl)benzoic acid?
The IUPAC name of 2-chloro-4-(1,2,4-triazol-1-yl)benzoic acid (CID 18795027) is 2-chloro-4-(1,2,4-triazol-1-yl)benzoic acid.
What is the SMILES notation for 2-chloro-4-(1,2,4-triazol-1-yl)benzoic acid?
The canonical SMILES for 2-chloro-4-(1,2,4-triazol-1-yl)benzoic acid is O=C(O)c1ccc(-n2cncn2)cc1Cl.
What is the InChIKey of 2-chloro-4-(1,2,4-triazol-1-yl)benzoic acid?
The InChIKey is JFHJCXYONKJMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN3O2/c10-8-3-6(13-5-11-4-12-13)1-2-7(8)9(14)15/h1-5H,(H,14,15).
What are the key properties of 2-chloro-4-(1,2,4-triazol-1-yl)benzoic acid?
2-chloro-4-(1,2,4-triazol-1-yl)benzoic acid has a molecular weight of 223.62 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(1,2,4-triazol-1-yl)benzoic acid is sourced from PubChem (CID 18795027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).