PWG
概要
表記: | 3-(difluoromethyl)-8-(trifluoromethyl)[1,2,4]triazolo[4,3-a]pyridine |
組成式: | C8 H4 F5 N3 |
電荷: | 0 |
化学式量: | 237.129 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 | 3-(difluoromethyl)-8-(trifluoromethyl)[1,2,4]triazolo[4,3-a]pyridine |
OpenEye OEToolkits | 2.0.6 | 3-[bis(fluoranyl)methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine |
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 | n2c1c(C(F)(F)F)cccn1c(n2)C(F)F |
InChI | InChI | 1.03 | InChI=1S/C8H4F5N3/c9-5(10)7-15-14-6-4(8(11,12)13)2-1-3-16(6)7/h1-3,5H |
InChIKey | InChI | 1.03 | IXNLNZKUZJOGKO-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | FC(F)c1nnc2n1cccc2C(F)(F)F |
SMILES | CACTVS | 3.385 | FC(F)c1nnc2n1cccc2C(F)(F)F |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(c2nnc(n2c1)C(F)F)C(F)(F)F |
SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(c2nnc(n2c1)C(F)F)C(F)(F)F |