3-[4-(dimethylamino)phenyl]benzotriazole-5-carboxylic acid

C15H14N4O2 — CID 82768971

IUPAC3-[4-(dimethylamino)phenyl]benzotriazole-5-carboxylic acid
SMILESCN(C)c1ccc(-n2nnc3ccc(C(=O)O)cc32)cc1
InChIInChI=1S/C15H14N4O2/c1-18(2)11-4-6-12(7-5-11)19-14-9-10(15(20)21)3-8-13(14)16-17-19/h3-9H,1-2H3,(H,20,21)
InChIKeyWQILXCSFJSXXBN-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.18
Rot. Bonds3

About 3-[4-(dimethylamino)phenyl]benzotriazole-5-carboxylic acid

3-[4-(dimethylamino)phenyl]benzotriazole-5-carboxylic acid (PubChem CID 82768971) has the molecular formula C15H14N4O2 and a molecular weight of 282.30 g/mol. Its IUPAC name is 3-[4-(dimethylamino)phenyl]benzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-(dimethylamino)phenyl]benzotriazole-5-carboxylic acid
PubChem CID82768971
Molecular FormulaC15H14N4O2
Molecular Weight282.30 g/mol
Exact Mass282.11
IUPAC Name3-[4-(dimethylamino)phenyl]benzotriazole-5-carboxylic acid
SMILESCN(C)c1ccc(-n2nnc3ccc(C(=O)O)cc32)cc1
InChIInChI=1S/C15H14N4O2/c1-18(2)11-4-6-12(7-5-11)19-14-9-10(15(20)21)3-8-13(14)16-17-19/h3-9H,1-2H3,(H,20,21)
InChIKeyWQILXCSFJSXXBN-UHFFFAOYSA-N
XLogP2.18
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dichlorophenyl)benzotriazole-5-carboxylic acid
CID 82784404
3-(3-chloro-4-methylphenyl)benzotriazole-5-carboxylic acid
CID 82783923
3-(3-fluoro-5-methylphenyl)benzotriazole-5-carboxylic acid
CID 82784700
3-(benzotriazol-1-yl)benzoic acid
CID 63942082
3-(2,4,5-trichlorophenyl)benzotriazole-5-carboxylic acid
CID 82770771
3-(2,4,5-trifluorophenyl)benzotriazole-5-carboxylic acid
CID 82769382
3-(2-propan-2-ylphenyl)benzotriazole-5-carboxylic acid
CID 82771053
3-[3-(dimethylamino)propyl]benzotriazole-5-carboxylic acid
CID 82784475
CID 69397190
CID 69397190
4-(dimethylamino)benzoic acid;hydrochloride
CID 67236590
3-(2-bromo-3-methylphenyl)benzotriazole-5-carboxylic acid
CID 82783804
3-(2-methylpropyl)benzotriazole-5-carboxylic acid
CID 82784677

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)phenyl]benzotriazole-5-carboxylic acid?
The IUPAC name of 3-[4-(dimethylamino)phenyl]benzotriazole-5-carboxylic acid (CID 82768971) is 3-[4-(dimethylamino)phenyl]benzotriazole-5-carboxylic acid.
What is the SMILES notation for 3-[4-(dimethylamino)phenyl]benzotriazole-5-carboxylic acid?
The canonical SMILES for 3-[4-(dimethylamino)phenyl]benzotriazole-5-carboxylic acid is CN(C)c1ccc(-n2nnc3ccc(C(=O)O)cc32)cc1.
What is the InChIKey of 3-[4-(dimethylamino)phenyl]benzotriazole-5-carboxylic acid?
The InChIKey is WQILXCSFJSXXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2/c1-18(2)11-4-6-12(7-5-11)19-14-9-10(15(20)21)3-8-13(14)16-17-19/h3-9H,1-2H3,(H,20,21).
What are the key properties of 3-[4-(dimethylamino)phenyl]benzotriazole-5-carboxylic acid?
3-[4-(dimethylamino)phenyl]benzotriazole-5-carboxylic acid has a molecular weight of 282.30 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)phenyl]benzotriazole-5-carboxylic acid is sourced from PubChem (CID 82768971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).