CT8
Summary
| Name: | (5Z)-5-(3-BROMOCYCLOHEXA-2,5-DIEN-1-YLIDENE)-N-(PYRIDIN-4-YLMETHYL)-1,5-DIHYDRO[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-AMINE |
| Synonyms: | TRIAZOLOPYRIMIDINE |
| Formula: | C17 H14 Br N6 |
| Formal charge: | 1 |
| Formula weight: | 382.237 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 5-(3-bromophenyl)-7-[(pyridin-4-ylmethyl)amino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium |
| OpenEye OEToolkits | 1.5.0 | 5-(3-bromophenyl)-N-(pyridin-4-ylmethyl)-1H-[1,2,4]triazolo[5,1-b]pyrimidin-8-ium-7-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | Brc4cccc(c1nc3ncn[n+]3c(c1)NCc2ccncc2)c4 |
| SMILES_CANONICAL | CACTVS | 3.341 | Brc1cccc(c1)c2cc(NCc3ccncc3)[n+]4[nH]cnc4n2 |
| SMILES | CACTVS | 3.341 | Brc1cccc(c1)c2cc(NCc3ccncc3)[n+]4[nH]cnc4n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(cc(c1)Br)c2cc([n+]3c(n2)nc[nH]3)NCc4ccncc4 |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(cc(c1)Br)c2cc([n+]3c(n2)nc[nH]3)NCc4ccncc4 |
| InChI | InChI | 1.03 | InChI=1S/C17H13BrN6/c18-14-3-1-2-13(8-14)15-9-16(24-17(23-15)21-11-22-24)20-10-12-4-6-19-7-5-12/h1-9,11H,10H2,(H,20,21,22,23)/p+1 |
| InChIKey | InChI | 1.03 | YWBFPKPWMSWWEA-UHFFFAOYSA-O |
