JH5
Summary
| Name: | 1-benzyl-4-(benzylamino)-1H-1,2,4-triazol-4-ium |
| Formula: | C16 H17 N4 |
| Formal charge: | 1 |
| Formula weight: | 265.333 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-benzyl-4-(benzylamino)-1H-1,2,4-triazol-4-ium |
| OpenEye OEToolkits | 1.7.6 | N,1-bis(phenylmethyl)-1,2,4-triazol-4-ium-4-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | n1c[n+](cn1Cc2ccccc2)NCc3ccccc3 |
| InChI | InChI | 1.03 | InChI=1S/C16H17N4/c1-3-7-15(8-4-1)11-17-20-13-18-19(14-20)12-16-9-5-2-6-10-16/h1-10,13-14,17H,11-12H2/q+1 |
| InChIKey | InChI | 1.03 | FPCLJFAEMFICTP-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C(N[n+]1cnn(Cc2ccccc2)c1)c3ccccc3 |
| SMILES | CACTVS | 3.385 | C(N[n+]1cnn(Cc2ccccc2)c1)c3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)CN[n+]2cnn(c2)Cc3ccccc3 |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)CN[n+]2cnn(c2)Cc3ccccc3 |
