WW1
Summary
| Name: | 3-{[(2R)-2-phenylpropyl]sulfanyl}-7H-[1,2,4]triazolo[4,3-b][1,2,4]triazole |
| Formula: | C12 H13 N5 S |
| Formal charge: | 0 |
| Formula weight: | 259.33 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-{[(2R)-2-phenylpropyl]sulfanyl}-7H-[1,2,4]triazolo[4,3-b][1,2,4]triazole |
| OpenEye OEToolkits | 2.0.7 | 3-[(2~{R})-2-phenylpropyl]sulfanyl-7~{H}-[1,2,4]triazolo[4,3-b][1,2,4]triazole |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c3nc1n(c(nn1)SCC(c2ccccc2)C)n3 |
| InChI | InChI | 1.03 | InChI=1S/C12H13N5S/c1-9(10-5-3-2-4-6-10)7-18-12-16-15-11-13-8-14-17(11)12/h2-6,8-9H,7H2,1H3,(H,13,14,15)/t9-/m0/s1 |
| InChIKey | InChI | 1.03 | MWDGBNUBPZOQNW-VIFPVBQESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](CSc1nnc2[nH]cnn12)c3ccccc3 |
| SMILES | CACTVS | 3.385 | C[CH](CSc1nnc2[nH]cnn12)c3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](CSc1nnc2n1nc[nH]2)c3ccccc3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(CSc1nnc2n1nc[nH]2)c3ccccc3 |
