Y2L
Summary
| Name: | 4-methyl-5-({2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenoxy}methyl)-2,4-dihydro-3H-1,2,4-triazol-3-one |
| Formula: | C14 H14 F3 N7 O2 |
| Formal charge: | 0 |
| Formula weight: | 369.302 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-methyl-5-({2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenoxy}methyl)-2,4-dihydro-3H-1,2,4-triazol-3-one |
| OpenEye OEToolkits | 2.0.7 | 4-methyl-3-[[2-[(5-methyl-1,2,3,4-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenoxy]methyl]-1~{H}-1,2,4-triazol-5-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(F)(F)c1cc(Cn2nc(C)nn2)c(cc1)OCC1=NNC(=O)N1C |
| InChI | InChI | 1.06 | InChI=1S/C14H14F3N7O2/c1-8-18-22-24(21-8)6-9-5-10(14(15,16)17)3-4-11(9)26-7-12-19-20-13(25)23(12)2/h3-5H,6-7H2,1-2H3,(H,20,25) |
| InChIKey | InChI | 1.06 | KCJQOLUHLQCUST-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C(=O)NN=C1COc2ccc(cc2Cn3nnc(C)n3)C(F)(F)F |
| SMILES | CACTVS | 3.385 | CN1C(=O)NN=C1COc2ccc(cc2Cn3nnc(C)n3)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1nnn(n1)Cc2cc(ccc2OCC3=NNC(=O)N3C)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1nnn(n1)Cc2cc(ccc2OCC3=NNC(=O)N3C)C(F)(F)F |
