3-(4-cyano-2-fluorophenyl)benzotriazole-5-carboxylic acid

C14H7FN4O2 — CID 82769135

IUPAC3-(4-cyano-2-fluorophenyl)benzotriazole-5-carboxylic acid
SMILESN#Cc1ccc(-n2nnc3ccc(C(=O)O)cc32)c(F)c1
InChIInChI=1S/C14H7FN4O2/c15-10-5-8(7-16)1-4-12(10)19-13-6-9(14(20)21)2-3-11(13)17-18-19/h1-6H,(H,20,21)
InChIKeyIBVIRVKPYXSCAK-UHFFFAOYSA-N
MW282.23 g/mol
LogP2.13
Rot. Bonds2

About 3-(4-cyano-2-fluorophenyl)benzotriazole-5-carboxylic acid

3-(4-cyano-2-fluorophenyl)benzotriazole-5-carboxylic acid (PubChem CID 82769135) has the molecular formula C14H7FN4O2 and a molecular weight of 282.23 g/mol. Its IUPAC name is 3-(4-cyano-2-fluorophenyl)benzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-cyano-2-fluorophenyl)benzotriazole-5-carboxylic acid
PubChem CID82769135
Molecular FormulaC14H7FN4O2
Molecular Weight282.23 g/mol
Exact Mass282.06
IUPAC Name3-(4-cyano-2-fluorophenyl)benzotriazole-5-carboxylic acid
SMILESN#Cc1ccc(-n2nnc3ccc(C(=O)O)cc32)c(F)c1
InChIInChI=1S/C14H7FN4O2/c15-10-5-8(7-16)1-4-12(10)19-13-6-9(14(20)21)2-3-11(13)17-18-19/h1-6H,(H,20,21)
InChIKeyIBVIRVKPYXSCAK-UHFFFAOYSA-N
XLogP2.13
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.23
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-chloro-4-cyanophenyl)benzotriazole-5-carboxylic acid
CID 107808810
3-(2,4,5-trifluorophenyl)benzotriazole-5-carboxylic acid
CID 82769382
1-(2-bromo-4-cyanophenyl)benzotriazole-5-carboxylic acid
CID 107791132
3-(2,3,5-trifluorophenyl)benzotriazole-5-carboxylic acid
CID 82769520
1-(2-fluoro-4-methylphenyl)benzotriazole-5-carboxylic acid
CID 29077192
3-fluoro-4-(5-methoxybenzotriazol-1-yl)benzoic acid
CID 169099382
3-(2,4,5-trichlorophenyl)benzotriazole-5-carboxylic acid
CID 82770771
3-(2-bromo-5-chlorophenyl)benzotriazole-5-carboxylic acid
CID 82784559
1-(4-cyano-2-fluorophenyl)-5-methylpyrazole-4-carboxylic acid
CID 130229511
3-(3-fluoro-5-methylphenyl)benzotriazole-5-carboxylic acid
CID 82784700
3-(2-propan-2-ylphenyl)benzotriazole-5-carboxylic acid
CID 82771053
3-(2-bromo-3-methylphenyl)benzotriazole-5-carboxylic acid
CID 82783804

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyano-2-fluorophenyl)benzotriazole-5-carboxylic acid?
The IUPAC name of 3-(4-cyano-2-fluorophenyl)benzotriazole-5-carboxylic acid (CID 82769135) is 3-(4-cyano-2-fluorophenyl)benzotriazole-5-carboxylic acid.
What is the SMILES notation for 3-(4-cyano-2-fluorophenyl)benzotriazole-5-carboxylic acid?
The canonical SMILES for 3-(4-cyano-2-fluorophenyl)benzotriazole-5-carboxylic acid is N#Cc1ccc(-n2nnc3ccc(C(=O)O)cc32)c(F)c1.
What is the InChIKey of 3-(4-cyano-2-fluorophenyl)benzotriazole-5-carboxylic acid?
The InChIKey is IBVIRVKPYXSCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7FN4O2/c15-10-5-8(7-16)1-4-12(10)19-13-6-9(14(20)21)2-3-11(13)17-18-19/h1-6H,(H,20,21).
What are the key properties of 3-(4-cyano-2-fluorophenyl)benzotriazole-5-carboxylic acid?
3-(4-cyano-2-fluorophenyl)benzotriazole-5-carboxylic acid has a molecular weight of 282.23 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyano-2-fluorophenyl)benzotriazole-5-carboxylic acid is sourced from PubChem (CID 82769135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).