08K
概要
| 表記: | 8-chloro-1,4-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine |
| 組成式: | C17 H14 Cl N5 |
| 電荷: | 0 |
| 化学式量: | 323.78 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 | 8-chloro-1,4-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine |
| OpenEye OEToolkits | 1.7.2 | 8-chloranyl-1,4-dimethyl-6-phenyl-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine |
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 | Clc3ccc2n1c(nnc1C)N(N=C(c2c3)c4ccccc4)C |
| InChI | InChI | 1.03 | InChI=1S/C17H14ClN5/c1-11-19-20-17-22(2)21-16(12-6-4-3-5-7-12)14-10-13(18)8-9-15(14)23(11)17/h3-10H,1-2H3 |
| InChIKey | InChI | 1.03 | UYIVCPRWMLOCSB-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CN1N=C(c2ccccc2)c3cc(Cl)ccc3n4c(C)nnc14 |
| SMILES | CACTVS | 3.370 | CN1N=C(c2ccccc2)c3cc(Cl)ccc3n4c(C)nnc14 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | Cc1nnc2n1-c3ccc(cc3C(=NN2C)c4ccccc4)Cl |
| SMILES | OpenEye OEToolkits | 1.7.2 | Cc1nnc2n1-c3ccc(cc3C(=NN2C)c4ccccc4)Cl |
