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4-[6-(1,1-Dimethylethyl)-3H-Pyrazolo[1,5-B][1,2,4]Triazol-2-Yl]Benzenamine
CAS: 152828-25-6 | C14H17N5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
152828-25-6
Molecular Formula:
C14H17N5
Molecular Mass:
255.33 g/mol
Names and Synonyms:
4-[6-(1,1-Dimethylethyl)-3H-Pyrazolo[1,5-B][1,2,4]Triazol-2-Yl]Benzenamine
Benzenamine, 4-[6-(1,1-dimethylethyl)-3H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]-
Benzenamine, 4-[6-(1,1-dimethylethyl)-1H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]-
1H-Pyrazolo[1,5-b][1,2,4]triazole, benzenamine deriv.
4-[6-(1,1-Dimethylethyl)-3H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]benzenamine
2-(4-Aminophenyl)-6-tert-butyl-1H-pyrazolo[1,5-b][1,2,4]triazole
Identifiers:
SMILES:
CC(C)(C)c1cc2nc(-c3ccc(N)cc3)[nH]n2n1
InChI:
InChI=1S/C14H17N5/c1-14(2,3)11-8-12-16-13(18-19(12)17-11)9-4-6-10(15)7-5-9/h4-8H,15H2,1-3H3,(H,16,18)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 255.33 g/mol | CAS Common Chemistry |
| 255.32500000000002 g/mol | RDKit | |
| 255.14839554399998 g/mol | RDKit | |
| Canonical SMILES | N1=C(C=C2NC(=NN12)C=3C=CC(N)=CC3)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H17N5/c1-14(2,3)11-8-12-16-13(18-19(12)17-11)9-4-6-10(15)7-5-9/h4-8H,15H2,1-3H3,(H,16,18) | CAS Common Chemistry |
| InChI Key | InChIKey=GWWKREFFAKXRQV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-[6-(1,1-Dimethylethyl)-3H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]benzenamine | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 72.0 Ų | RDKit |
| LogP | 2.6041 | RDKit |
| Molar Refractivity | 75.88610000000003 | RDKit |
