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Molecule
Tris(Benzyltriazolylmethyl)Amine
CAS: 510758-28-8 · C30H30N10
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 510758-28-8
- Molecular Formula
- C30H30N10
- Molecular Mass
- 530.64 g/mol
Identifiers
CAS Registry Number
510758-28-8
SMILES
c1ccc(Cn2cc(CN(Cc3cn(Cc4ccccc4)nn3)Cc3cn(Cc4ccccc4)nn3)nn2)cc1
InChI Key
WKGZJBVXZWCZQC-UHFFFAOYSA-N
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
Names and Synonyms
- Tris(Benzyltriazolylmethyl)Amine Common Name
- 1H-1,2,3-Triazole-4-methanamine, 1-(phenylmethyl)-N,N-bis[[1-(phenylmethyl)-1H-1,2,3-triazol-4-yl]methyl]- Synonym
- 1-(Phenylmethyl)-N,N-bis[[1-(phenylmethyl)-1H-1,2,3-triazol-4-yl]methyl]-1H-1,2,3-triazole-4-methanamine Synonym
- N,N,N-Tris[(1-benzyl-1H-1,2,3-triazol-4-yl)methyl]amine Synonym
- Tris[(1-benzyl-1H-1,2,3-triazol-4-yl)methyl]amine Synonym
- TBTA Synonym
- 1-(1-Benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine Synonym
- Tris[(1-benzyl-1H-1,2,3-triazol-4-yl)methyl]amine Synonym
- Tris-(benzyltriazolylmethyl)amine Synonym
- 1-(1-Benzyl-1H-1,2,3-triazol-4-yl)-N,N-bis[(1-benzyl-1H-1,2,3-triazol-4-yl)methyl]methanamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 530.64 g/mol | CAS Common Chemistry |
| 530.6400000000002 g/mol | RDKit | |
| 533.664 g/mol | chempirical lib | |
| 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 |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| 7 | 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 |
| 3.8084 | RDKit | |
| Molar Refractivity | 149.64899999999972 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 530.2654909600002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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40
20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 530.64 g/mol. Edit any field — others recompute live.
