5-(2H3)methyl(4,6,7-2H3)-1H-1,2,3-benzotriazole

• ChemBase ID: 173337
• Molecular Formular: C7H7N3
• Molecular Mass: 133.15058
• Monoisotopic Mass: 133.06399724
• SMILES: c1(ccc2c(c1)nn[nH]2)C
• Canonical SMILES: Cc1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10)
• InChIKey: LRUDIIUSNGCQKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(^2H₃)methyl(4,6,7-^2H₃)-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 5-(^2H₃)methyl(4,6,7-^2H₃)-1H-1,2,3-benzotriazole
• Synonyms: 6-Methyl-1H-benzotriazole-d6; 5-Methyl-1,2,3-benzotriazole-d6; 5-Methyl-1H-benzo[d][1,2,3]triazole-d6; 5-Tolyltriazole-d6; 6-Methyl-1,2,3-benzotriazole-d6; 6-Tolyltriazole-d6; NSC 122012-d6; TTA-d6; Tolutriazole-d6; 5-Methylbenzotriazole-d6

Database IDs

• PubChem SID: 164229247
• PubChem CID: 57370101

CALCULATED PROPERTIES

• Acid pKa: 8.855946
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.814503
• LogD (pH = 7.4): 1.800135
• Log P: 1.8147036
• Molar Refractivity: 39.0993 cm^3
• Polarizability: 15.645684 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Light-Brown Solid
• Melting Point: 76-78°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - M288787

A potential labelled nitrification inhibitor of urea fertilizer in agricultural soils.

REFERENCES

• Pillard, D., et al.: Environ. Toxicol. Chem., 14, 311 (1995)
• Call, H., et al.: J. Biotechnol., 53, 163 (1995)
• McCarty, G., et al.: Biol. Fertil. Soils, 29, 1 (1995)