S3R
Summary
| Name: | 5-chloro-N~3~-[(4-cyclopropyl-5-methyl-4H-1,2,4-triazol-3-yl)methyl]pyrazine-2,3-diamine |
| Formula: | C11 H14 Cl N7 |
| Formal charge: | 0 |
| Formula weight: | 279.729 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-chloro-N~3~-[(4-cyclopropyl-5-methyl-4H-1,2,4-triazol-3-yl)methyl]pyrazine-2,3-diamine |
| OpenEye OEToolkits | 2.0.7 | 5-chloranyl-~{N}3-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]pyrazine-2,3-diamine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Nc1ncc(Cl)nc1NCc1nnc(C)n1C1CC1 |
| InChI | InChI | 1.06 | InChI=1S/C11H14ClN7/c1-6-17-18-9(19(6)7-2-3-7)5-15-11-10(13)14-4-8(12)16-11/h4,7H,2-3,5H2,1H3,(H2,13,14)(H,15,16) |
| InChIKey | InChI | 1.06 | DOFJBAVHDFWANZ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1nnc(CNc2nc(Cl)cnc2N)n1C3CC3 |
| SMILES | CACTVS | 3.385 | Cc1nnc(CNc2nc(Cl)cnc2N)n1C3CC3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1nnc(n1C2CC2)CNc3c(ncc(n3)Cl)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1nnc(n1C2CC2)CNc3c(ncc(n3)Cl)N |
