2-amino-4-{4-methoxy-2-[(3-nitro-1H-1,2,4-triazol-1-yl)methyl]phenyl}-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-1-benzopyran-3-carbonitrile
Chemical Structure Depiction of
2-amino-4-{4-methoxy-2-[(3-nitro-1H-1,2,4-triazol-1-yl)methyl]phenyl}-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-1-benzopyran-3-carbonitrile
2-amino-4-{4-methoxy-2-[(3-nitro-1H-1,2,4-triazol-1-yl)methyl]phenyl}-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-1-benzopyran-3-carbonitrile
Compound characteristics
| Compound ID: | 8010-0777 |
| Compound Name: | 2-amino-4-{4-methoxy-2-[(3-nitro-1H-1,2,4-triazol-1-yl)methyl]phenyl}-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-1-benzopyran-3-carbonitrile |
| Molecular Weight: | 450.45 |
| Molecular Formula: | C22 H22 N6 O5 |
| Smiles: | CC1(C)CC2=C(C(C(C#N)=C(N)O2)c2ccc(cc2Cn2cnc(n2)[N+]([O-])=O)OC)C(C1)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 2.3036 |
| logD: | 2.3036 |
| logSw: | -2.9649 |
| Hydrogen bond acceptors count: | 11 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 123.542 |
| InChI Key: | OLHNFCNSYCTSTJ-GOSISDBHSA-N |