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Molecule
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
Identifiers
CAS Registry Number
152828-25-6
SMILES
CC(C)(C)c1cc2nc(-c3ccc(N)cc3)[nH]n2n1
InChI Key
GWWKREFFAKXRQV-UHFFFAOYSA-N
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)
Names and Synonyms
- 4-[6-(1,1-Dimethylethyl)-3H-Pyrazolo[1,5-B][1,2,4]Triazol-2-Yl]Benzenamine Synonym
- Benzenamine, 4-[6-(1,1-dimethylethyl)-3H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]- Synonym
- Benzenamine, 4-[6-(1,1-dimethylethyl)-1H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]- Synonym
- 1H-Pyrazolo[1,5-b][1,2,4]triazole, benzenamine deriv. Synonym
- 4-[6-(1,1-Dimethylethyl)-3H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]benzenamine Synonym
- 2-(4-Aminophenyl)-6-tert-butyl-1H-pyrazolo[1,5-b][1,2,4]triazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 255.33 g/mol | CAS Common Chemistry |
| 255.32500000000002 g/mol | RDKit | |
| 255.325 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 |
| 3 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 72.0 Ų | RDKit |
| 74.74 Ų | chempirical lib | |
| LogP | 2.6041 | RDKit |
| Molar Refractivity | 75.88610000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 255.14839554399998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 255.33 g/mol. Edit any field — others recompute live.
