1-(3,4,5-trifluorophenyl)benzotriazole-4-carboxylic acid

C13H6F3N3O2 — CID 115541874

IUPAC1-(3,4,5-trifluorophenyl)benzotriazole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1nnn2-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H6F3N3O2/c14-8-4-6(5-9(15)11(8)16)19-10-3-1-2-7(13(20)21)12(10)17-18-19/h1-5H,(H,20,21)
InChIKeyLTVPZCHYGYIOAF-UHFFFAOYSA-N
MW293.20 g/mol
LogP2.54
Rot. Bonds2

About 1-(3,4,5-trifluorophenyl)benzotriazole-4-carboxylic acid

1-(3,4,5-trifluorophenyl)benzotriazole-4-carboxylic acid (PubChem CID 115541874) has the molecular formula C13H6F3N3O2 and a molecular weight of 293.20 g/mol. Its IUPAC name is 1-(3,4,5-trifluorophenyl)benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3,4,5-trifluorophenyl)benzotriazole-4-carboxylic acid
PubChem CID115541874
Molecular FormulaC13H6F3N3O2
Molecular Weight293.20 g/mol
Exact Mass293.04
IUPAC Name1-(3,4,5-trifluorophenyl)benzotriazole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1nnn2-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H6F3N3O2/c14-8-4-6(5-9(15)11(8)16)19-10-3-1-2-7(13(20)21)12(10)17-18-19/h1-5H,(H,20,21)
InChIKeyLTVPZCHYGYIOAF-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_2', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-difluorophenyl)benzotriazole-4-carboxylic acid
CID 115541689
1-(4-methylsulfanylphenyl)benzotriazole-4-carboxylic acid
CID 115541691
1-(2,6-dichloro-4-fluorophenyl)benzotriazole-4-carboxylic acid
CID 83078777
1-(4-bromo-3-methylphenyl)benzotriazole-4-carboxylic acid
CID 115541690
1-(3-bromo-4-methoxyphenyl)benzotriazole-4-carboxylic acid
CID 115541947
1-chlorobenzotriazole-4-carboxylic acid
CID 19818323
1-hydroxybenzotriazole-4-carboxylic acid
CID 22610969
1-(2-methylsulfanylphenyl)benzotriazole-4-carboxylic acid
CID 107645083
1-(4-bromo-2-ethylphenyl)benzotriazole-4-carboxylic acid
CID 115541988
1-[(3-fluorophenyl)methyl]benzotriazole-4-carboxylic acid
CID 115541625
1-(2-chloro-5-methoxyphenyl)benzotriazole-4-carboxylic acid
CID 115541813
5-methyl-1-(3,4,5-trifluorophenyl)triazole-4-carboxylic acid
CID 56828976

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,5-trifluorophenyl)benzotriazole-4-carboxylic acid?
The IUPAC name of 1-(3,4,5-trifluorophenyl)benzotriazole-4-carboxylic acid (CID 115541874) is 1-(3,4,5-trifluorophenyl)benzotriazole-4-carboxylic acid.
What is the SMILES notation for 1-(3,4,5-trifluorophenyl)benzotriazole-4-carboxylic acid?
The canonical SMILES for 1-(3,4,5-trifluorophenyl)benzotriazole-4-carboxylic acid is O=C(O)c1cccc2c1nnn2-c1cc(F)c(F)c(F)c1.
What is the InChIKey of 1-(3,4,5-trifluorophenyl)benzotriazole-4-carboxylic acid?
The InChIKey is LTVPZCHYGYIOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F3N3O2/c14-8-4-6(5-9(15)11(8)16)19-10-3-1-2-7(13(20)21)12(10)17-18-19/h1-5H,(H,20,21).
What are the key properties of 1-(3,4,5-trifluorophenyl)benzotriazole-4-carboxylic acid?
1-(3,4,5-trifluorophenyl)benzotriazole-4-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 1-(3,4,5-trifluorophenyl)benzotriazole-4-carboxylic acid is sourced from PubChem (CID 115541874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).