4-(8,8,9a-trimethyl-3-oxo-6-sulfanylidenehexahydro-2H-pyrimido[6,1-c][1,2,4]triazin-1(6H)-yl)benzoic acid
Chemical Structure Depiction of
4-(8,8,9a-trimethyl-3-oxo-6-sulfanylidenehexahydro-2H-pyrimido[6,1-c][1,2,4]triazin-1(6H)-yl)benzoic acid
4-(8,8,9a-trimethyl-3-oxo-6-sulfanylidenehexahydro-2H-pyrimido[6,1-c][1,2,4]triazin-1(6H)-yl)benzoic acid
Compound characteristics
| Compound ID: | 8018-2830 |
| Compound Name: | 4-(8,8,9a-trimethyl-3-oxo-6-sulfanylidenehexahydro-2H-pyrimido[6,1-c][1,2,4]triazin-1(6H)-yl)benzoic acid |
| Molecular Weight: | 348.42 |
| Molecular Formula: | C16 H20 N4 O3 S |
| Smiles: | CC1(C)CC2(C)N(CC(NN2c2ccc(cc2)C(O)=O)=O)C(N1)=S |
| Stereo: | RACEMIC MIXTURE |
| logP: | 2.0337 |
| logD: | -0.3615 |
| logSw: | -2.6432 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 3 |
| Polar surface area: | 71.564 |
| InChI Key: | IEOOHZJLYSOAMU-INIZCTEOSA-N |