4-[2-(benzotriazol-1-yl)-4,5-dicyanophenoxy]benzoic acid

C21H11N5O3 — CID 134159678

IUPAC4-[2-(benzotriazol-1-yl)-4,5-dicyanophenoxy]benzoic acid
SMILESN#Cc1cc(Oc2ccc(C(=O)O)cc2)c(-n2nnc3ccccc32)cc1C#N
InChIInChI=1S/C21H11N5O3/c22-11-14-9-19(26-18-4-2-1-3-17(18)24-25-26)20(10-15(14)12-23)29-16-7-5-13(6-8-16)21(27)28/h1-10H,(H,27,28)
InChIKeyHNQHBNUPFNXFJB-UHFFFAOYSA-N
MW381.35 g/mol
LogP3.65
Rot. Bonds4

About 4-[2-(benzotriazol-1-yl)-4,5-dicyanophenoxy]benzoic acid

4-[2-(benzotriazol-1-yl)-4,5-dicyanophenoxy]benzoic acid (PubChem CID 134159678) has the molecular formula C21H11N5O3 and a molecular weight of 381.35 g/mol. Its IUPAC name is 4-[2-(benzotriazol-1-yl)-4,5-dicyanophenoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-(benzotriazol-1-yl)-4,5-dicyanophenoxy]benzoic acid
PubChem CID134159678
Molecular FormulaC21H11N5O3
Molecular Weight381.35 g/mol
Exact Mass381.09
IUPAC Name4-[2-(benzotriazol-1-yl)-4,5-dicyanophenoxy]benzoic acid
SMILESN#Cc1cc(Oc2ccc(C(=O)O)cc2)c(-n2nnc3ccccc32)cc1C#N
InChIInChI=1S/C21H11N5O3/c22-11-14-9-19(26-18-4-2-1-3-17(18)24-25-26)20(10-15(14)12-23)29-16-7-5-13(6-8-16)21(27)28/h1-10H,(H,27,28)
InChIKeyHNQHBNUPFNXFJB-UHFFFAOYSA-N
XLogP3.65
TPSA124.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[2-(benzotriazol-1-yl)-4,5-dicyanophenoxy]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(benzotriazol-1-yl)-4,5-dicyanophenoxy]benzoic acid?
The IUPAC name of 4-[2-(benzotriazol-1-yl)-4,5-dicyanophenoxy]benzoic acid (CID 134159678) is 4-[2-(benzotriazol-1-yl)-4,5-dicyanophenoxy]benzoic acid.
What is the SMILES notation for 4-[2-(benzotriazol-1-yl)-4,5-dicyanophenoxy]benzoic acid?
The canonical SMILES for 4-[2-(benzotriazol-1-yl)-4,5-dicyanophenoxy]benzoic acid is N#Cc1cc(Oc2ccc(C(=O)O)cc2)c(-n2nnc3ccccc32)cc1C#N.
What is the InChIKey of 4-[2-(benzotriazol-1-yl)-4,5-dicyanophenoxy]benzoic acid?
The InChIKey is HNQHBNUPFNXFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11N5O3/c22-11-14-9-19(26-18-4-2-1-3-17(18)24-25-26)20(10-15(14)12-23)29-16-7-5-13(6-8-16)21(27)28/h1-10H,(H,27,28).
What are the key properties of 4-[2-(benzotriazol-1-yl)-4,5-dicyanophenoxy]benzoic acid?
4-[2-(benzotriazol-1-yl)-4,5-dicyanophenoxy]benzoic acid has a molecular weight of 381.35 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(benzotriazol-1-yl)-4,5-dicyanophenoxy]benzoic acid is sourced from PubChem (CID 134159678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).