QGB
Summary
| Name: | 5-(4-((2S,5S)-5-(4-chlorobenzyl)-2-methylmorpholino)piperidin-1-yl)-4H-1,2,4-triazol-3-amine |
| Synonyms: | 5-[4-[(2~{S},5~{S})-5-[(4-chlorophenyl)methyl]-2-methyl-morpholin-4-yl]piperidin-1-yl]-1~{H}-1,2,4-triazol-3-amine |
| Formula: | C19 H27 Cl N6 O |
| Formal charge: | 0 |
| Formula weight: | 390.91 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 5-[4-[(2~{S},5~{S})-5-[(4-chlorophenyl)methyl]-2-methyl-morpholin-4-yl]piperidin-1-yl]-1~{H}-1,2,4-triazol-3-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C19H27ClN6O/c1-13-11-26(17(12-27-13)10-14-2-4-15(20)5-3-14)16-6-8-25(9-7-16)19-22-18(21)23-24-19/h2-5,13,16-17H,6-12H2,1H3,(H3,21,22,23,24)/t13-,17-/m0/s1 |
| InChIKey | InChI | 1.03 | STWVLEKJQQRGMO-GUYCJALGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1CN(C2CCN(CC2)c3[nH]nc(N)n3)[C@H](CO1)Cc4ccc(Cl)cc4 |
| SMILES | CACTVS | 3.385 | C[CH]1CN(C2CCN(CC2)c3[nH]nc(N)n3)[CH](CO1)Cc4ccc(Cl)cc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1CN([C@H](CO1)Cc2ccc(cc2)Cl)C3CCN(CC3)c4[nH]nc(n4)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CN(C(CO1)Cc2ccc(cc2)Cl)C3CCN(CC3)c4[nH]nc(n4)N |
