1-(2,5-difluorophenyl)benzotriazole-4-carboxylic acid

C13H7F2N3O2 — CID 115541689

IUPAC1-(2,5-difluorophenyl)benzotriazole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1nnn2-c1cc(F)ccc1F
InChIInChI=1S/C13H7F2N3O2/c14-7-4-5-9(15)11(6-7)18-10-3-1-2-8(13(19)20)12(10)16-17-18/h1-6H,(H,19,20)
InChIKeyDYYCSWUUZRDAHI-UHFFFAOYSA-N
MW275.21 g/mol
LogP2.40
Rot. Bonds2

About 1-(2,5-difluorophenyl)benzotriazole-4-carboxylic acid

1-(2,5-difluorophenyl)benzotriazole-4-carboxylic acid (PubChem CID 115541689) has the molecular formula C13H7F2N3O2 and a molecular weight of 275.21 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)benzotriazole-4-carboxylic acid
PubChem CID115541689
Molecular FormulaC13H7F2N3O2
Molecular Weight275.21 g/mol
Exact Mass275.05
IUPAC Name1-(2,5-difluorophenyl)benzotriazole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1nnn2-c1cc(F)ccc1F
InChIInChI=1S/C13H7F2N3O2/c14-7-4-5-9(15)11(6-7)18-10-3-1-2-8(13(19)20)12(10)16-17-18/h1-6H,(H,19,20)
InChIKeyDYYCSWUUZRDAHI-UHFFFAOYSA-N
XLogP2.40
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.21
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4,5-trifluorophenyl)benzotriazole-4-carboxylic acid
CID 115541874
1-(2,5-difluorophenyl)benzimidazole-4-carboxylic acid
CID 115542827
1-(2,6-dichloro-4-fluorophenyl)benzotriazole-4-carboxylic acid
CID 83078777
1-(2-methylsulfanylphenyl)benzotriazole-4-carboxylic acid
CID 107645083
1-[(3-fluorophenyl)methyl]benzotriazole-4-carboxylic acid
CID 115541625
1-(4-bromo-2-ethylphenyl)benzotriazole-4-carboxylic acid
CID 115541988
1-(4-methylsulfanylphenyl)benzotriazole-4-carboxylic acid
CID 115541691
1-(2-chloro-5-methoxyphenyl)benzotriazole-4-carboxylic acid
CID 115541813
1-chlorobenzotriazole-4-carboxylic acid
CID 19818323
1-hydroxybenzotriazole-4-carboxylic acid
CID 22610969
5-tert-butyl-1-(2,5-difluorophenyl)triazole-4-carboxylic acid
CID 43173558
1-(4-bromo-3-methylphenyl)benzotriazole-4-carboxylic acid
CID 115541690

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)benzotriazole-4-carboxylic acid?
The IUPAC name of 1-(2,5-difluorophenyl)benzotriazole-4-carboxylic acid (CID 115541689) is 1-(2,5-difluorophenyl)benzotriazole-4-carboxylic acid.
What is the SMILES notation for 1-(2,5-difluorophenyl)benzotriazole-4-carboxylic acid?
The canonical SMILES for 1-(2,5-difluorophenyl)benzotriazole-4-carboxylic acid is O=C(O)c1cccc2c1nnn2-c1cc(F)ccc1F.
What is the InChIKey of 1-(2,5-difluorophenyl)benzotriazole-4-carboxylic acid?
The InChIKey is DYYCSWUUZRDAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F2N3O2/c14-7-4-5-9(15)11(6-7)18-10-3-1-2-8(13(19)20)12(10)16-17-18/h1-6H,(H,19,20).
What are the key properties of 1-(2,5-difluorophenyl)benzotriazole-4-carboxylic acid?
1-(2,5-difluorophenyl)benzotriazole-4-carboxylic acid has a molecular weight of 275.21 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)benzotriazole-4-carboxylic acid is sourced from PubChem (CID 115541689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).