3-([1,3]dioxolo[4,5-f]benzotriazol-1-ylmethyl)benzoic acid

C15H11N3O4 — CID 82146561

IUPAC3-([1,3]dioxolo[4,5-f]benzotriazol-1-ylmethyl)benzoic acid
SMILESO=C(O)c1cccc(Cn2nnc3cc4c(cc32)OCO4)c1
InChIInChI=1S/C15H11N3O4/c19-15(20)10-3-1-2-9(4-10)7-18-12-6-14-13(21-8-22-14)5-11(12)16-17-18/h1-6H,7-8H2,(H,19,20)
InChIKeyHMONEHCPMWPPRI-UHFFFAOYSA-N
MW297.27 g/mol
LogP1.91
Rot. Bonds3

About 3-([1,3]dioxolo[4,5-f]benzotriazol-1-ylmethyl)benzoic acid

3-([1,3]dioxolo[4,5-f]benzotriazol-1-ylmethyl)benzoic acid (PubChem CID 82146561) has the molecular formula C15H11N3O4 and a molecular weight of 297.27 g/mol. Its IUPAC name is 3-([1,3]dioxolo[4,5-f]benzotriazol-1-ylmethyl)benzoic acid.

Molecular Properties

Compound Name3-([1,3]dioxolo[4,5-f]benzotriazol-1-ylmethyl)benzoic acid
PubChem CID82146561
Molecular FormulaC15H11N3O4
Molecular Weight297.27 g/mol
Exact Mass297.07
IUPAC Name3-([1,3]dioxolo[4,5-f]benzotriazol-1-ylmethyl)benzoic acid
SMILESO=C(O)c1cccc(Cn2nnc3cc4c(cc32)OCO4)c1
InChIInChI=1S/C15H11N3O4/c19-15(20)10-3-1-2-9(4-10)7-18-12-6-14-13(21-8-22-14)5-11(12)16-17-18/h1-6H,7-8H2,(H,19,20)
InChIKeyHMONEHCPMWPPRI-UHFFFAOYSA-N
XLogP1.91
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-([1,3]dioxolo[4,5-f]benzotriazol-1-ylmethyl)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

Related Compounds

3-[(3,4-difluorophenyl)methyl]benzotriazole-5-carboxylic acid
CID 82770777
4-[(5,6-dichlorobenzotriazol-1-yl)methyl]benzoic acid
CID 94750680
3-[(4-carbamoyl-5-methyltriazol-1-yl)methyl]benzoic acid
CID 82204374
3-[(2-bromophenyl)methyl]benzotriazole-5-carboxylic acid
CID 82784064
3-[[5-(hydroxymethyl)pyrazol-1-yl]methyl]benzoic acid
CID 174424162
3-[(5-tert-butyltetrazol-1-yl)methyl]benzoic acid
CID 154745533
1-[(3-carboxyphenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 82204359
1-[(2-ethylphenyl)methyl]benzotriazole-5-carboxylic acid
CID 64695907
3-[(6-methyl-3-pyridinyl)methyl]benzotriazole-5-carboxylic acid
CID 82784418
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
3-[(5-cyclohexyltetrazol-1-yl)methyl]benzoic acid
CID 84759051
3-(1,2-oxazol-5-ylmethyl)benzotriazole-5-carboxylic acid
CID 114186337

Frequently Asked Questions

What is the IUPAC name of 3-([1,3]dioxolo[4,5-f]benzotriazol-1-ylmethyl)benzoic acid?
The IUPAC name of 3-([1,3]dioxolo[4,5-f]benzotriazol-1-ylmethyl)benzoic acid (CID 82146561) is 3-([1,3]dioxolo[4,5-f]benzotriazol-1-ylmethyl)benzoic acid.
What is the SMILES notation for 3-([1,3]dioxolo[4,5-f]benzotriazol-1-ylmethyl)benzoic acid?
The canonical SMILES for 3-([1,3]dioxolo[4,5-f]benzotriazol-1-ylmethyl)benzoic acid is O=C(O)c1cccc(Cn2nnc3cc4c(cc32)OCO4)c1.
What is the InChIKey of 3-([1,3]dioxolo[4,5-f]benzotriazol-1-ylmethyl)benzoic acid?
The InChIKey is HMONEHCPMWPPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O4/c19-15(20)10-3-1-2-9(4-10)7-18-12-6-14-13(21-8-22-14)5-11(12)16-17-18/h1-6H,7-8H2,(H,19,20).
What are the key properties of 3-([1,3]dioxolo[4,5-f]benzotriazol-1-ylmethyl)benzoic acid?
3-([1,3]dioxolo[4,5-f]benzotriazol-1-ylmethyl)benzoic acid has a molecular weight of 297.27 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-([1,3]dioxolo[4,5-f]benzotriazol-1-ylmethyl)benzoic acid is sourced from PubChem (CID 82146561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).