0BQ
Summary
| Name: | 5-(1H-benzimidazol-2-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one |
| Formula: | C9 H7 N5 O |
| Formal charge: | 0 |
| Formula weight: | 201.185 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-(1H-benzimidazol-2-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one |
| OpenEye OEToolkits | 2.0.7 | 3-(1~{H}-benzimidazol-2-yl)-1,4-dihydro-1,2,4-triazol-5-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1NC(=NN1)c1[NH]c2ccccc2n1 |
| InChI | InChI | 1.03 | InChI=1S/C9H7N5O/c15-9-12-8(13-14-9)7-10-5-3-1-2-4-6(5)11-7/h1-4H,(H,10,11)(H2,12,13,14,15) |
| InChIKey | InChI | 1.03 | RSNCHZFKYVCLEY-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C1NN=C(N1)c2[nH]c3ccccc3n2 |
| SMILES | CACTVS | 3.385 | O=C1NN=C(N1)c2[nH]c3ccccc3n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)[nH]c(n2)C3=NNC(=O)N3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)[nH]c(n2)C3=NNC(=O)N3 |
