7XV
概要
表記: | 5-[2-(2-methoxyphenyl)ethoxy]-3-(2-methylpropyl)[1,2,4]triazolo[4,3-a]pyrazine |
組成式: | C18 H22 N4 O2 |
電荷: | 0 |
化学式量: | 326.393 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 | 5-[2-(2-methoxyphenyl)ethoxy]-3-(2-methylpropyl)[1,2,4]triazolo[4,3-a]pyrazine |
OpenEye OEToolkits | 2.0.6 | 5-[2-(2-methoxyphenyl)ethoxy]-3-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyrazine |
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 | n12c(cncc1nnc2CC(C)C)OCCc3ccccc3OC |
InChI | InChI | 1.03 | InChI=1S/C18H22N4O2/c1-13(2)10-16-20-21-17-11-19-12-18(22(16)17)24-9-8-14-6-4-5-7-15(14)23-3/h4-7,11-13H,8-10H2,1-3H3 |
InChIKey | InChI | 1.03 | VHLGQXDYVLGVOI-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1ccccc1CCOc2cncc3nnc(CC(C)C)n23 |
SMILES | CACTVS | 3.385 | COc1ccccc1CCOc2cncc3nnc(CC(C)C)n23 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)Cc1nnc2n1c(cnc2)OCCc3ccccc3OC |
SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)Cc1nnc2n1c(cnc2)OCCc3ccccc3OC |