4-(benzotriazol-1-ylmethylamino)benzoic acid

C14H12N4O2 — CID 759172

IUPAC4-(benzotriazol-1-ylmethylamino)benzoic acid
SMILESO=C(O)c1ccc(NCn2nnc3ccccc32)cc1
InChIInChI=1S/C14H12N4O2/c19-14(20)10-5-7-11(8-6-10)15-9-18-13-4-2-1-3-12(13)16-17-18/h1-8,15H,9H2,(H,19,20)
InChIKeyHOIQXDZDXGEWQO-UHFFFAOYSA-N
MW268.28 g/mol
LogP2.20
Rot. Bonds4

About 4-(benzotriazol-1-ylmethylamino)benzoic acid

4-(benzotriazol-1-ylmethylamino)benzoic acid (PubChem CID 759172) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 4-(benzotriazol-1-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name4-(benzotriazol-1-ylmethylamino)benzoic acid
PubChem CID759172
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Name4-(benzotriazol-1-ylmethylamino)benzoic acid
SMILESO=C(O)c1ccc(NCn2nnc3ccccc32)cc1
InChIInChI=1S/C14H12N4O2/c19-14(20)10-5-7-11(8-6-10)15-9-18-13-4-2-1-3-12(13)16-17-18/h1-8,15H,9H2,(H,19,20)
InChIKeyHOIQXDZDXGEWQO-UHFFFAOYSA-N
XLogP2.20
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Ibc 293
CID 2736690
1-ethyl-1H-1,2,3-benzotriazole-5-carboxylic acid
CID 2103992
1-Cyclohexyl-1H-benzotriazole-5-carboxylic acid
CID 653819
1-Cyclopentyl-1,2,3-benzotriazole-5-carboxylic acid
CID 10198518
Benzotriazol-1-yl 4-(dimethylamino)benzoate
CID 15959236
Benzotriazol-1-yl 4-(methylamino)benzoate
CID 15959237
1-Butan-2-ylbenzotriazole-5-carboxylic acid
CID 10013684
1-pentyl-1H-benzotriazole-5-carboxylic acid
CID 10014206
1-Butyl-1,2,3-benzotriazole-5-carboxylic acid
CID 10331019
1-tert-Butyl-1,2,3-benzotriazole-5-carboxylic acid
CID 10398515
4-[(1H-1,2,3-benzotriazol-1-yl)methyl]benzoic acid
CID 7131154
4-[[2-(1-Benzotriazolyl)-1-oxoethyl]amino]benzoic acid methyl ester
CID 645249

Frequently Asked Questions

What is the IUPAC name of 4-(benzotriazol-1-ylmethylamino)benzoic acid?
The IUPAC name of 4-(benzotriazol-1-ylmethylamino)benzoic acid (CID 759172) is 4-(benzotriazol-1-ylmethylamino)benzoic acid.
What is the SMILES notation for 4-(benzotriazol-1-ylmethylamino)benzoic acid?
The canonical SMILES for 4-(benzotriazol-1-ylmethylamino)benzoic acid is O=C(O)c1ccc(NCn2nnc3ccccc32)cc1.
What is the InChIKey of 4-(benzotriazol-1-ylmethylamino)benzoic acid?
The InChIKey is HOIQXDZDXGEWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2/c19-14(20)10-5-7-11(8-6-10)15-9-18-13-4-2-1-3-12(13)16-17-18/h1-8,15H,9H2,(H,19,20).
What are the key properties of 4-(benzotriazol-1-ylmethylamino)benzoic acid?
4-(benzotriazol-1-ylmethylamino)benzoic acid has a molecular weight of 268.28 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzotriazol-1-ylmethylamino)benzoic acid is sourced from PubChem (CID 759172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).