NRV
概要
| 表記: | N,N-diethyl-2-[(8-fluoro-5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethan-1-amine |
| 組成式: | C16 H20 F N5 S |
| 電荷: | 0 |
| 化学式量: | 333.427 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | N,N-diethyl-2-[(8-fluoro-5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethan-1-amine |
| OpenEye OEToolkits | 2.0.7 | ~{N},~{N}-diethyl-2-[(8-fluoranyl-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanamine |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | Cn2c1ccc(cc1c3c2nc(SCCN(CC)CC)nn3)F |
| InChI | InChI | 1.03 | InChI=1S/C16H20FN5S/c1-4-22(5-2)8-9-23-16-18-15-14(19-20-16)12-10-11(17)6-7-13(12)21(15)3/h6-7,10H,4-5,8-9H2,1-3H3 |
| InChIKey | InChI | 1.03 | CBDNCFPVVCMFOD-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCN(CC)CCSc1nnc2c3cc(F)ccc3n(C)c2n1 |
| SMILES | CACTVS | 3.385 | CCN(CC)CCSc1nnc2c3cc(F)ccc3n(C)c2n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCN(CC)CCSc1nc2c(c3cc(ccc3n2C)F)nn1 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCN(CC)CCSc1nc2c(c3cc(ccc3n2C)F)nn1 |
