tris[(1-benzyl-1H-1,2,3-triazol-4-yl)methyl]amine

• ChemBase ID: 130035
• Molecular Formular: C30H30N10
• Molecular Mass: 530.6262
• Monoisotopic Mass: 530.26549101
• SMILES: c1ccc(cc1)Cn1cc(nn1)CN(Cc1cn(nn1)Cc1ccccc1)Cc1cn(nn1)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)Cn1nnc(c1)CN(Cc1nnn(c1)Cc1ccccc1)Cc1nnn(c1)Cc1ccccc1
• InChI: InChI=1S/C30H30N10/c1-4-10-25(11-5-1)16-38-22-28(31-34-38)19-37(20-29-23-39(35-32-29)17-26-12-6-2-7-13-26)21-30-24-40(36-33-30)18-27-14-8-3-9-15-27/h1-15,22-24H,16-21H2
• InChIKey: WKGZJBVXZWCZQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris[(1-benzyl-1H-1,2,3-triazol-4-yl)methyl]amine
• IUPAC Traditional name: tris[(1-benzyl-1,2,3-triazol-4-yl)methyl]amine
• Synonyms: TBTA; Tris[(1-benzyl-1H-1,2,3-triazol-4-yl)methyl]amine; Tris-(Benzyltriazolylmethyl)amine; 三[(1-苄基-1H-1,2,3-三唑-4-基)甲基]胺

Database IDs

• CAS Number: 510758-28-8
• MDL Number: MFCD09265124
• PubChem SID: 162224320; 24884865
• PubChem CID: 11203363
• Chemspider ID: 9378431
• Wikipedia Title: Tris-(Benzyltriazolylmethyl)amine

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.920933
• LogD (pH = 7.4): 4.9223585
• Log P: 4.9223766
• Molar Refractivity: 187.8783 cm^3
• Polarizability: 58.41613 Å^3
• Polar Surface Area: 95.37 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 132-143 °C

Safety Information

• German water hazard class: 3
• GHS Hazard statements: H413
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C30H30N10

DETAILS

Sigma Aldrich - 678937

Application
A polytriazolylamine ligand which stabilizes Cu(I) towards disproportionation and oxidation thus enhancing its catalytic effect in the azide-acetylene cycloaddition.1
Packaging
50, 500 mg in glass bottle