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Amicarbazone
CAS: 129909-90-6 | C10H19N5O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
129909-90-6
Molecular Formula:
C10H19N5O2
Molecular Mass:
241.30 g/mol
Names and Synonyms:
Amicarbazone
1H-1,2,4-Triazole-1-carboxamide, 4-amino-N-(1,1-dimethylethyl)-4,5-dihydro-3-(1-methylethyl)-5-oxo-
4-Amino-N-(1,1-dimethylethyl)-4,5-dihydro-3-(1-methylethyl)-5-oxo-1H-1,2,4-triazole-1-carboxamide
BAY-MKH 3586
Amicarbazone
BAY 314666
Dinamic
4-Amino-N-tert-butyl-3-isopropyl-5-oxo-4,5-dihydro-1H-1,2,4-triazole-1-carboxamide
Galago
Xonerate
Anzuocaotong
Identifiers:
SMILES:
CC(C)c1nn(C(O)=NC(C)(C)C)c(=O)n1N
InChI:
InChI=1S/C10H19N5O2/c1-6(2)7-13-15(9(17)14(7)11)8(16)12-10(3,4)5/h6H,11H2,1-5H3,(H,12,16)
Key Properties
Melting Point
100-105 °C @ Solvent: tert-Butyl methyl ether
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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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 | 241.30 g/mol | CAS Common Chemistry |
| 241.295 g/mol | RDKit | |
| 241.153874848 g/mol | RDKit | |
| Canonical SMILES | O=C(NC(C)(C)C)N1N=C(N(N)C1=O)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H19N5O2/c1-6(2)7-13-15(9(17)14(7)11)8(16)12-10(3,4)5/h6H,11H2,1-5H3,(H,12,16) | CAS Common Chemistry |
| InChI Key | InChIKey=ORFPWVRKFLOQHK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 100-105 °C @ Solvent: tert-Butyl methyl ether | CAS Common Chemistry |
| Name | Amicarbazone | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 98.42999999999999 Ų | RDKit |
| LogP | 0.4426000000000002 | RDKit |
| Molar Refractivity | 65.94120000000002 | RDKit |
