3D9
Summary
Name: | 6-phenyl-N-(pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine |
Formula: | C17 H13 N5 |
Formal charge: | 0 |
Formula weight: | 287.319 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | 6-phenyl-N-(pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine |
OpenEye OEToolkits | 1.9.2 | 6-phenyl-N-pyridin-4-yl-pyrrolo[2,1-f][1,2,4]triazin-4-amine |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | n1c(c2cc(cn2nc1)c3ccccc3)Nc4ccncc4 |
InChI | InChI | 1.03 | InChI=1S/C17H13N5/c1-2-4-13(5-3-1)14-10-16-17(19-12-20-22(16)11-14)21-15-6-8-18-9-7-15/h1-12H,(H,18,19,20,21) |
InChIKey | InChI | 1.03 | KOECVTWSFPGZJE-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | N(c1ccncc1)c2ncnn3cc(cc23)c4ccccc4 |
SMILES | CACTVS | 3.385 | N(c1ccncc1)c2ncnn3cc(cc23)c4ccccc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)c2cc3c(ncnn3c2)Nc4ccncc4 |
SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)c2cc3c(ncnn3c2)Nc4ccncc4 |