3KH
Summary
| Name: | 5-(1H-benzotriazol-6-yl)-1,3,4-thiadiazol-2-amine |
| Formula: | C8 H6 N6 S |
| Formal charge: | 0 |
| Formula weight: | 218.238 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-(1H-benzotriazol-6-yl)-1,3,4-thiadiazol-2-amine |
| OpenEye OEToolkits | 1.9.2 | 5-(3H-benzotriazol-5-yl)-1,3,4-thiadiazol-2-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | n1nc(sc1c3cc2c(nnn2)cc3)N |
| InChI | InChI | 1.03 | InChI=1S/C8H6N6S/c9-8-13-12-7(15-8)4-1-2-5-6(3-4)11-14-10-5/h1-3H,(H2,9,13)(H,10,11,14) |
| InChIKey | InChI | 1.03 | QEDRDOHUKCLXOP-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1sc(nn1)c2ccc3nn[nH]c3c2 |
| SMILES | CACTVS | 3.385 | Nc1sc(nn1)c2ccc3nn[nH]c3c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc2c(cc1c3nnc(s3)N)[nH]nn2 |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1cc2c(cc1c3nnc(s3)N)[nH]nn2 |
