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Molecule
5-[[(2-Aminoacetyl)Amino]Methyl]-1-[4-Chloro-2-(2-Chlorobenzoyl)Phenyl]-N,N-Dimethyl-1H-1,2,4-Triazole-3-Carboxamide
CAS: 99593-25-6 · C21H20Cl2N6O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 99593-25-6
- Molecular Formula
- C21H20Cl2N6O3
- Molecular Mass
- 475.34 g/mol
Identifiers
CAS Registry Number
99593-25-6
SMILES
CN(C)C(=O)c1nc(CN=C(O)CN)n(-c2ccc(Cl)cc2C(=O)c2ccccc2Cl)n1
InChI Key
KYHFRCPLIGODFH-UHFFFAOYSA-N
InChI
InChI=1S/C21H20Cl2N6O3/c1-28(2)21(32)20-26-17(11-25-18(30)10-24)29(27-20)16-8-7-12(22)9-14(16)19(31)13-5-3-4-6-15(13)23/h3-9H,10-11,24H2,1-2H3,(H,25,30)
Names and Synonyms
- 5-[[(2-Aminoacetyl)Amino]Methyl]-1-[4-Chloro-2-(2-Chlorobenzoyl)Phenyl]-N,N-Dimethyl-1H-1,2,4-Triazole-3-Carboxamide Systematic Name
- 1H-1,2,4-Triazole-3-carboxamide, 5-[[(2-aminoacetyl)amino]methyl]-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N,N-dimethyl- Synonym
- 1H-1,2,4-Triazole-3-carboxamide, 5-[[(aminoacetyl)amino]methyl]-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N,N-dimethyl- Synonym
- 5-[[(2-Aminoacetyl)amino]methyl]-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N,N-dimethyl-1H-1,2,4-triazole-3-carboxamide Synonym
- Rilmazafone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 475.34 g/mol | CAS Common Chemistry |
| 475.33600000000007 g/mol | RDKit | |
| 475.336 g/mol | RDKit | |
| 476.338 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C=1C=CC=CC1Cl)C2=CC(Cl)=CC=C2N3N=C(N=C3CNC(=O)CN)C(=O)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H20Cl2N6O3/c1-28(2)21(32)20-26-17(11-25-18(30)10-24)29(27-20)16-8-7-12(22)9-14(16)19(31)13-5-3-4-6-15(13)23/h3-9H,10-11,24H2,1-2H3,(H,25,30) | CAS Common Chemistry |
| InChI Key | InChIKey=KYHFRCPLIGODFH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-[[(2-Aminoacetyl)amino]methyl]-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N,N-dimethyl-1H-1,2,4-triazole-3-carboxamide | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 126.7 Ų | RDKit |
| 132.15 Ų | chempirical lib | |
| LogP | 2.922100000000002 | RDKit |
| 2.9221 | RDKit | |
| Molar Refractivity | 122.09320000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1905 | RDKit |
| 0.19 | chempirical lib | |
| Exact Mass | 474.09739385999995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 475.34 g/mol. Edit any field — others recompute live.
