XN9
概要
表記: | 5-fluoro-2-({[(3M)-3-(4H-1,2,4-triazol-3-yl)pyridin-2-yl]amino}methyl)phenol |
組成式: | C14 H12 F N5 O |
電荷: | 0 |
化学式量: | 285.276 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-fluoro-2-({[(3M)-3-(4H-1,2,4-triazol-3-yl)pyridin-2-yl]amino}methyl)phenol |
OpenEye OEToolkits | 2.0.7 | 5-fluoranyl-2-[[[3-(4~{H}-1,2,4-triazol-3-yl)pyridin-2-yl]amino]methyl]phenol |
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 | Fc1ccc(CNc2ncccc2c2nnc[NH]2)c(O)c1 |
InChI | InChI | 1.06 | InChI=1S/C14H12FN5O/c15-10-4-3-9(12(21)6-10)7-17-13-11(2-1-5-16-13)14-18-8-19-20-14/h1-6,8,21H,7H2,(H,16,17)(H,18,19,20) |
InChIKey | InChI | 1.06 | QRRUXNVQGIXBIR-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Oc1cc(F)ccc1CNc2ncccc2c3[nH]cnn3 |
SMILES | CACTVS | 3.385 | Oc1cc(F)ccc1CNc2ncccc2c3[nH]cnn3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(nc1)NCc2ccc(cc2O)F)c3[nH]cnn3 |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(nc1)NCc2ccc(cc2O)F)c3[nH]cnn3 |