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Molecule
Trapidil
CAS: 15421-84-8 · C10H15N5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 15421-84-8
- Molecular Formula
- C10H15N5
- Molecular Mass
- 205.27 g/mol
Identifiers
CAS Registry Number
15421-84-8
SMILES
CCN(CC)c1cc(C)nc2ncnn12
InChI Key
GSNOZLZNQMLSKJ-UHFFFAOYSA-N
InChI
InChI=1S/C10H15N5/c1-4-14(5-2)9-6-8(3)13-10-11-7-12-15(9)10/h6-7H,4-5H2,1-3H3
Names and Synonyms
- Trapidil Common Name
- [1,2,4]Triazolo[1,5-a]pyrimidin-7-amine, N,N-diethyl-5-methyl- Synonym
- s-Triazolo[1,5-a]pyrimidine, 7-(diethylamino)-5-methyl- Synonym
- N,N-Diethyl-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amine Synonym
- 5-Methyl-7-(diethylamino)-s-triazolo[1,5-a]pyrimidine Synonym
- 5-Methyl-7-(diethylamino)-1,2,4-triazolo[1,5-a]pyrimidine Synonym
- Rocornal Synonym
- Trapymin Synonym
- Trapymine Synonym
- 4-(Diethylamino)-6-methyl-1,3,3a,7-tetraazaindene Synonym
- Trapidil Synonym
- Avantrin Synonym
- AR 12008 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 205.27 g/mol | CAS Common Chemistry |
| 205.265 g/mol | RDKit | |
| Canonical SMILES | N=1C=NN2C1N=C(C=C2N(CC)CC)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H15N5/c1-4-14(5-2)9-6-8(3)13-10-11-7-12-15(9)10/h6-7H,4-5H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GSNOZLZNQMLSKJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 100 °C | CAS Common Chemistry |
| Name | Trapidil | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 46.32000000000001 Ų | RDKit |
| 46.32 Ų | RDKit | |
| 43.1 Ų | chempirical lib | |
| LogP | 1.2789199999999998 | RDKit |
| 1.2789 | RDKit | |
| Molar Refractivity | 59.080000000000034 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 205.13274547999998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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MW = 205.27 g/mol. Edit any field — others recompute live.
