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

C14H7FN4O2 — CID 115932061

IUPAC3-(2-cyano-4-fluorophenyl)benzotriazole-4-carboxylic acid
SMILESN#Cc1cc(F)ccc1-n1nnc2cccc(C(=O)O)c21
InChIInChI=1S/C14H7FN4O2/c15-9-4-5-12(8(6-9)7-16)19-13-10(14(20)21)2-1-3-11(13)17-18-19/h1-6H,(H,20,21)
InChIKeyJFNGKMUIQLSYNB-UHFFFAOYSA-N
MW282.23 g/mol
LogP2.13
Rot. Bonds2

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

3-(2-cyano-4-fluorophenyl)benzotriazole-4-carboxylic acid (PubChem CID 115932061) has the molecular formula C14H7FN4O2 and a molecular weight of 282.23 g/mol. Its IUPAC name is 3-(2-cyano-4-fluorophenyl)benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(2-cyano-4-fluorophenyl)benzotriazole-4-carboxylic acid
PubChem CID115932061
Molecular FormulaC14H7FN4O2
Molecular Weight282.23 g/mol
Exact Mass282.06
IUPAC Name3-(2-cyano-4-fluorophenyl)benzotriazole-4-carboxylic acid
SMILESN#Cc1cc(F)ccc1-n1nnc2cccc(C(=O)O)c21
InChIInChI=1S/C14H7FN4O2/c15-9-4-5-12(8(6-9)7-16)19-13-10(14(20)21)2-1-3-11(13)17-18-19/h1-6H,(H,20,21)
InChIKeyJFNGKMUIQLSYNB-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-bromo-4-cyanophenyl)benzotriazole-4-carboxylic acid
CID 107791129
3-(2-fluoro-4-methylphenyl)benzotriazole-4-carboxylic acid
CID 115931800
3-(5-cyano-2-methylphenyl)benzotriazole-4-carboxylic acid
CID 115931950
3-(2-chloro-4-iodophenyl)benzotriazole-4-carboxylic acid
CID 107607012
3-(4-bromophenyl)benzotriazole-4-carboxylic acid
CID 112576593
3-(4-fluoro-2-iodophenyl)benzimidazole-4-carboxylic acid
CID 115933592
3-(3-bromo-5-methylphenyl)benzotriazole-4-carboxylic acid
CID 107584129
2-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-5-fluorobenzonitrile
CID 133318009
3-(2-chloro-4-fluorophenyl)-2-methylbenzimidazole-4-carboxylic acid
CID 115932773
1-(2,5-difluorophenyl)benzotriazole-4-carboxylic acid
CID 115541689
2-(4-acetylpiperazin-1-yl)-5-fluorobenzonitrile
CID 63669542
5-fluoro-2-(5-phenyltetrazol-2-yl)benzonitrile
CID 63668025

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyano-4-fluorophenyl)benzotriazole-4-carboxylic acid?
The IUPAC name of 3-(2-cyano-4-fluorophenyl)benzotriazole-4-carboxylic acid (CID 115932061) is 3-(2-cyano-4-fluorophenyl)benzotriazole-4-carboxylic acid.
What is the SMILES notation for 3-(2-cyano-4-fluorophenyl)benzotriazole-4-carboxylic acid?
The canonical SMILES for 3-(2-cyano-4-fluorophenyl)benzotriazole-4-carboxylic acid is N#Cc1cc(F)ccc1-n1nnc2cccc(C(=O)O)c21.
What is the InChIKey of 3-(2-cyano-4-fluorophenyl)benzotriazole-4-carboxylic acid?
The InChIKey is JFNGKMUIQLSYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7FN4O2/c15-9-4-5-12(8(6-9)7-16)19-13-10(14(20)21)2-1-3-11(13)17-18-19/h1-6H,(H,20,21).
What are the key properties of 3-(2-cyano-4-fluorophenyl)benzotriazole-4-carboxylic acid?
3-(2-cyano-4-fluorophenyl)benzotriazole-4-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-(2-cyano-4-fluorophenyl)benzotriazole-4-carboxylic acid is sourced from PubChem (CID 115932061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).