5-Methyl-1H-benzotriazole

Synonyms: 5-Methyl-1H-benzotriazole, "5-Methylbenzotriazole", "Tolutriazole", "5-Tolyltriazole", "5-Methyl-1H-benzo[d][1,2,3]triazole", "6-Methyl-1,2,3-benzotriazole", "5-Methyl-1,2,3-benzotriazole", "6-Methyl-1H-benzotriazole".

Source: 5-methyl-2H-benzotriazole is an industrial additive.

Identifiers:

IUPAC Name: 5-methyl-2H-benzotriazole
CAS Number: 136-85-6
PubChem ID: 8705
InChiKey: LRUDIIUSNGCQKF-UHFFFAOYSA-N
Canonical SMILES: CC1=CC2=NNN=C2C=C1

Structural Properties:

Molecular Formula: C₇H₇N₃
Molecular Weight: 133.15

Pharmacophore Features:

Number of bond donors: 1
Number of bond acceptors: 2
Number of atoms different from hydrogen: 10

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Evidence Supporting This Chemical as an Emerging Contaminant

Osorio, V., Schriks, M., Vughs, D., de Voogt, P., Kolkman, A. (2018). A novel sample preparation procedure for effect-directed analysis of micro-contaminants of emerging concern in surface waters. Talanta 186, 527?537.

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2D-structure

3D-structure