Y6N
Summary
| Name: | 5-{[(6-cyclopropyl-2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one |
| Formula: | C15 H16 N4 O2 S |
| Formal charge: | 0 |
| Formula weight: | 316.378 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-{[(6-cyclopropyl-2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one |
| OpenEye OEToolkits | 2.0.7 | 3-[(6-cyclopropyl-2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-4-methyl-1~{H}-1,2,4-triazol-5-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1NN=C(COc2cc3nc(C)sc3cc2C2CC2)N1C |
| InChI | InChI | 1.06 | InChI=1S/C15H16N4O2S/c1-8-16-11-6-12(10(9-3-4-9)5-13(11)22-8)21-7-14-17-18-15(20)19(14)2/h5-6,9H,3-4,7H2,1-2H3,(H,18,20) |
| InChIKey | InChI | 1.06 | WLSMQRKHZPITKA-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C(=O)NN=C1COc2cc3nc(C)sc3cc2C4CC4 |
| SMILES | CACTVS | 3.385 | CN1C(=O)NN=C1COc2cc3nc(C)sc3cc2C4CC4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1nc2cc(c(cc2s1)C3CC3)OCC4=NNC(=O)N4C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1nc2cc(c(cc2s1)C3CC3)OCC4=NNC(=O)N4C |
