3-(2,4,5-trichlorophenyl)benzotriazole-5-carboxylic acid

C13H6Cl3N3O2 — CID 82770771

IUPAC3-(2,4,5-trichlorophenyl)benzotriazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nnn(-c3cc(Cl)c(Cl)cc3Cl)c2c1
InChIInChI=1S/C13H6Cl3N3O2/c14-7-4-9(16)11(5-8(7)15)19-12-3-6(13(20)21)1-2-10(12)17-18-19/h1-5H,(H,20,21)
InChIKeyQAYUHQBBKUKOSE-UHFFFAOYSA-N
MW342.57 g/mol
LogP4.08
Rot. Bonds2

About 3-(2,4,5-trichlorophenyl)benzotriazole-5-carboxylic acid

3-(2,4,5-trichlorophenyl)benzotriazole-5-carboxylic acid (PubChem CID 82770771) has the molecular formula C13H6Cl3N3O2 and a molecular weight of 342.57 g/mol. Its IUPAC name is 3-(2,4,5-trichlorophenyl)benzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2,4,5-trichlorophenyl)benzotriazole-5-carboxylic acid
PubChem CID82770771
Molecular FormulaC13H6Cl3N3O2
Molecular Weight342.57 g/mol
Exact Mass340.95
IUPAC Name3-(2,4,5-trichlorophenyl)benzotriazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nnn(-c3cc(Cl)c(Cl)cc3Cl)c2c1
InChIInChI=1S/C13H6Cl3N3O2/c14-7-4-9(16)11(5-8(7)15)19-12-3-6(13(20)21)1-2-10(12)17-18-19/h1-5H,(H,20,21)
InChIKeyQAYUHQBBKUKOSE-UHFFFAOYSA-N
XLogP4.08
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.57
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dichlorophenyl)benzotriazole-5-carboxylic acid
CID 82784404
3-(2-chloro-4-cyanophenyl)benzotriazole-5-carboxylic acid
CID 107808810
3-(2-bromo-5-chlorophenyl)benzotriazole-5-carboxylic acid
CID 82784559
3-(2,4,5-trifluorophenyl)benzotriazole-5-carboxylic acid
CID 82769382
3-(3-chloro-4-methylphenyl)benzotriazole-5-carboxylic acid
CID 82783923
3-(2,3,5-trifluorophenyl)benzotriazole-5-carboxylic acid
CID 82769520
3-(2-propan-2-ylphenyl)benzotriazole-5-carboxylic acid
CID 82771053
3-(2-bromo-3-methylphenyl)benzotriazole-5-carboxylic acid
CID 82783804
3-cyclopropylbenzotriazole-5-carboxylic acid
CID 82784612
3-(2-ethoxyphenyl)benzotriazole-5-carboxylic acid
CID 82770773
3-(4-cyano-2-fluorophenyl)benzotriazole-5-carboxylic acid
CID 82769135
1-(4-bromo-2,3-dichlorophenyl)benzotriazole-5-carboxylic acid
CID 107791128

Frequently Asked Questions

What is the IUPAC name of 3-(2,4,5-trichlorophenyl)benzotriazole-5-carboxylic acid?
The IUPAC name of 3-(2,4,5-trichlorophenyl)benzotriazole-5-carboxylic acid (CID 82770771) is 3-(2,4,5-trichlorophenyl)benzotriazole-5-carboxylic acid.
What is the SMILES notation for 3-(2,4,5-trichlorophenyl)benzotriazole-5-carboxylic acid?
The canonical SMILES for 3-(2,4,5-trichlorophenyl)benzotriazole-5-carboxylic acid is O=C(O)c1ccc2nnn(-c3cc(Cl)c(Cl)cc3Cl)c2c1.
What is the InChIKey of 3-(2,4,5-trichlorophenyl)benzotriazole-5-carboxylic acid?
The InChIKey is QAYUHQBBKUKOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl3N3O2/c14-7-4-9(16)11(5-8(7)15)19-12-3-6(13(20)21)1-2-10(12)17-18-19/h1-5H,(H,20,21).
What are the key properties of 3-(2,4,5-trichlorophenyl)benzotriazole-5-carboxylic acid?
3-(2,4,5-trichlorophenyl)benzotriazole-5-carboxylic acid has a molecular weight of 342.57 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4,5-trichlorophenyl)benzotriazole-5-carboxylic acid is sourced from PubChem (CID 82770771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).