4-[benzotriazol-1-yl(methyl)amino]benzoic acid

C14H12N4O2 — CID 70195823

IUPAC4-[benzotriazol-1-yl(methyl)amino]benzoic acid
SMILESCN(c1ccc(C(=O)O)cc1)n1nnc2ccccc21
InChIInChI=1S/C14H12N4O2/c1-17(11-8-6-10(7-9-11)14(19)20)18-13-5-3-2-4-12(13)15-16-18/h2-9H,1H3,(H,19,20)
InChIKeyGLTWIYBJJLQUJN-UHFFFAOYSA-N
MW268.28 g/mol
LogP2.03
Rot. Bonds3

About 4-[benzotriazol-1-yl(methyl)amino]benzoic acid

4-[benzotriazol-1-yl(methyl)amino]benzoic acid (PubChem CID 70195823) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 4-[benzotriazol-1-yl(methyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[benzotriazol-1-yl(methyl)amino]benzoic acid
PubChem CID70195823
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Name4-[benzotriazol-1-yl(methyl)amino]benzoic acid
SMILESCN(c1ccc(C(=O)O)cc1)n1nnc2ccccc21
InChIInChI=1S/C14H12N4O2/c1-17(11-8-6-10(7-9-11)14(19)20)18-13-5-3-2-4-12(13)15-16-18/h2-9H,1H3,(H,19,20)
InChIKeyGLTWIYBJJLQUJN-UHFFFAOYSA-N
XLogP2.03
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(benzotriazol-1-yl)-N-methyl-2-oxo-N-phenylacetamide
CID 3770861
3-[4-(dimethylamino)phenyl]benzotriazole-5-carboxylic acid
CID 82768971
N,3-dimethyl-N-phenylbenzotriazole-5-carboxamide
CID 136530360
benzotriazol-1-yl-[4-(diethylamino)phenyl]methanone
CID 690503
4-[[2-(benzotriazol-1-yl)acetyl]amino]benzoic acid
CID 855546
3-(benzotriazol-1-yl)benzoic acid
CID 63942082
1,3-bis(benzotriazol-1-ylmethyl)-1,3-dimethylurea
CID 3839558
CID 69397190
CID 69397190
4-(dimethylamino)benzoic acid;hydrochloride
CID 67236590
2-(benzotriazol-1-yl)-N-[(Z)-1-[4-(dimethylamino)phenyl]ethylideneamino]acetamide
CID 8976213
N-ethyl-N-phenylbenzotriazole-1-carboxamide
CID 66688521
4-[(2R)-3-(benzotriazol-1-yl)-2-hydroxypropoxy]benzoic acid
CID 40563095

Frequently Asked Questions

What is the IUPAC name of 4-[benzotriazol-1-yl(methyl)amino]benzoic acid?
The IUPAC name of 4-[benzotriazol-1-yl(methyl)amino]benzoic acid (CID 70195823) is 4-[benzotriazol-1-yl(methyl)amino]benzoic acid.
What is the SMILES notation for 4-[benzotriazol-1-yl(methyl)amino]benzoic acid?
The canonical SMILES for 4-[benzotriazol-1-yl(methyl)amino]benzoic acid is CN(c1ccc(C(=O)O)cc1)n1nnc2ccccc21.
What is the InChIKey of 4-[benzotriazol-1-yl(methyl)amino]benzoic acid?
The InChIKey is GLTWIYBJJLQUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2/c1-17(11-8-6-10(7-9-11)14(19)20)18-13-5-3-2-4-12(13)15-16-18/h2-9H,1H3,(H,19,20).
What are the key properties of 4-[benzotriazol-1-yl(methyl)amino]benzoic acid?
4-[benzotriazol-1-yl(methyl)amino]benzoic acid has a molecular weight of 268.28 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzotriazol-1-yl(methyl)amino]benzoic acid is sourced from PubChem (CID 70195823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).