XBL
概要
表記: | 6-(3,4-dihydroisoquinolin-2(1H)-yl)-3-methyl-[1,2,4]triazolo[3,4-a]phthalazine |
組成式: | C19 H17 N5 |
電荷: | 0 |
化学式量: | 315.372 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 | 6-(3,4-dihydroisoquinolin-2(1H)-yl)-3-methyl[1,2,4]triazolo[3,4-a]phthalazine |
OpenEye OEToolkits | 1.7.6 | 6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-[1,2,4]triazolo[3,4-a]phthalazine |
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 | n1nc2c5c(c(nn2c1C)N4Cc3ccccc3CC4)cccc5 |
InChI | InChI | 1.03 | InChI=1S/C19H17N5/c1-13-20-21-18-16-8-4-5-9-17(16)19(22-24(13)18)23-11-10-14-6-2-3-7-15(14)12-23/h2-9H,10-12H2,1H3 |
InChIKey | InChI | 1.03 | NMJYSGXBNVGFPT-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1nnc2n1nc(N3CCc4ccccc4C3)c5ccccc25 |
SMILES | CACTVS | 3.385 | Cc1nnc2n1nc(N3CCc4ccccc4C3)c5ccccc25 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1nnc2n1nc(c3c2cccc3)N4CCc5ccccc5C4 |
SMILES | OpenEye OEToolkits | 1.7.6 | Cc1nnc2n1nc(c3c2cccc3)N4CCc5ccccc5C4 |