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Tris(Benzyltriazolylmethyl)Amine
CAS: 510758-28-8 | C30H30N10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
510758-28-8
Molecular Formula:
C30H30N10
Molecular Mass:
530.64 g/mol
Names and Synonyms:
Tris(Benzyltriazolylmethyl)Amine
1H-1,2,3-Triazole-4-methanamine, 1-(phenylmethyl)-N,N-bis[[1-(phenylmethyl)-1H-1,2,3-triazol-4-yl]methyl]-
1-(Phenylmethyl)-N,N-bis[[1-(phenylmethyl)-1H-1,2,3-triazol-4-yl]methyl]-1H-1,2,3-triazole-4-methanamine
N,N,N-Tris[(1-benzyl-1H-1,2,3-triazol-4-yl)methyl]amine
Tris[(1-benzyl-1H-1,2,3-triazol-4-yl)methyl]amine
TBTA
1-(1-Benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine
Tris[(1-benzyl-1H-1,2,3-triazol-4-yl)methyl]amine
Tris-(benzyltriazolylmethyl)amine
1-(1-Benzyl-1H-1,2,3-triazol-4-yl)-N,N-bis[(1-benzyl-1H-1,2,3-triazol-4-yl)methyl]methanamine
Identifiers:
SMILES:
c1ccc(Cn2cc(CN(Cc3cn(Cc4ccccc4)nn3)Cc3cn(Cc4ccccc4)nn3)nn2)cc1
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
Key Properties
Melting Point
146-148 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 530.64 g/mol | CAS Common Chemistry |
| 530.6400000000002 g/mol | RDKit | |
| 530.2654909600002 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tris(benzyltriazolylmethyl)amine | CAS Common Chemistry |
| Canonical SMILES | N1=NN(C=C1CN(CC=2N=NN(C2)CC=3C=CC=CC3)CC=4N=NN(C4)CC=5C=CC=CC5)CC=6C=CC=CC6 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=WKGZJBVXZWCZQC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 146-148 °C | CAS Common Chemistry |
| Name | Tris[(1-benzyl-1H-1,2,3-triazol-4-yl)methyl]amine | CAS Common Chemistry |
| Tris(benzyltriazolylmethyl)amine | CAS Common Chemistry | |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 95.37 Ų | RDKit |
| LogP | 3.8084000000000024 | RDKit |
| Molar Refractivity | 149.64899999999972 | RDKit |
