V3S
Summary
| Name: | (2R)-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}oxane-2-carboxamide |
| Formula: | C16 H21 N5 O2 |
| Formal charge: | 0 |
| Formula weight: | 315.37 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R)-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}oxane-2-carboxamide |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-~{N}-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-yl]oxane-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c3n(c(c2cccc(NC(=O)C1CCCCO1)n2)nn3)C(C)C |
| InChI | InChI | 1.03 | InChI=1S/C16H21N5O2/c1-11(2)21-10-17-20-15(21)12-6-5-8-14(18-12)19-16(22)13-7-3-4-9-23-13/h5-6,8,10-11,13H,3-4,7,9H2,1-2H3,(H,18,19,22)/t13-/m1/s1 |
| InChIKey | InChI | 1.03 | ZKCUEAJARGYWOA-CYBMUJFWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)n1cnnc1c2cccc(NC(=O)[C@H]3CCCCO3)n2 |
| SMILES | CACTVS | 3.385 | CC(C)n1cnnc1c2cccc(NC(=O)[CH]3CCCCO3)n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)n1cnnc1c2cccc(n2)NC(=O)[C@H]3CCCCO3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)n1cnnc1c2cccc(n2)NC(=O)C3CCCCO3 |
