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

C13H6F3N3O2 — CID 82769382

IUPAC3-(2,4,5-trifluorophenyl)benzotriazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nnn(-c3cc(F)c(F)cc3F)c2c1
InChIInChI=1S/C13H6F3N3O2/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)
InChIKeyHTIHJLVPJILUCW-UHFFFAOYSA-N
MW293.20 g/mol
LogP2.54
Rot. Bonds2

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

3-(2,4,5-trifluorophenyl)benzotriazole-5-carboxylic acid (PubChem CID 82769382) has the molecular formula C13H6F3N3O2 and a molecular weight of 293.20 g/mol. Its IUPAC name is 3-(2,4,5-trifluorophenyl)benzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2,4,5-trifluorophenyl)benzotriazole-5-carboxylic acid
PubChem CID82769382
Molecular FormulaC13H6F3N3O2
Molecular Weight293.20 g/mol
Exact Mass293.04
IUPAC Name3-(2,4,5-trifluorophenyl)benzotriazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nnn(-c3cc(F)c(F)cc3F)c2c1
InChIInChI=1S/C13H6F3N3O2/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)
InChIKeyHTIHJLVPJILUCW-UHFFFAOYSA-N
XLogP2.54
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.20
LogP ≤ 52.54
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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Frequently Asked Questions

What is the IUPAC name of 3-(2,4,5-trifluorophenyl)benzotriazole-5-carboxylic acid?
The IUPAC name of 3-(2,4,5-trifluorophenyl)benzotriazole-5-carboxylic acid (CID 82769382) is 3-(2,4,5-trifluorophenyl)benzotriazole-5-carboxylic acid.
What is the SMILES notation for 3-(2,4,5-trifluorophenyl)benzotriazole-5-carboxylic acid?
The canonical SMILES for 3-(2,4,5-trifluorophenyl)benzotriazole-5-carboxylic acid is O=C(O)c1ccc2nnn(-c3cc(F)c(F)cc3F)c2c1.
What is the InChIKey of 3-(2,4,5-trifluorophenyl)benzotriazole-5-carboxylic acid?
The InChIKey is HTIHJLVPJILUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F3N3O2/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-trifluorophenyl)benzotriazole-5-carboxylic acid?
3-(2,4,5-trifluorophenyl)benzotriazole-5-carboxylic acid has a molecular weight of 293.20 g/mol, XLogP of 2.54, 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-trifluorophenyl)benzotriazole-5-carboxylic acid is sourced from PubChem (CID 82769382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).