GTC
Summary
| Name: | (1R,2S)-2-(5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)cyclohexanecarboxylic acid |
| Formula: | C9 H13 N3 O2 S |
| Formal charge: | 0 |
| Formula weight: | 227.283 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (1R,2S)-2-(5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)cyclohexanecarboxylic acid |
| OpenEye OEToolkits | 1.5.0 | (1R,2S)-2-(5-sulfanylidene-1,4-dihydro-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | S=C1NC(=NN1)C2CCCCC2C(=O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | OC(=O)[C@@H]1CCCC[C@@H]1C2=NNC(=S)N2 |
| SMILES | CACTVS | 3.341 | OC(=O)[CH]1CCCC[CH]1C2=NNC(=S)N2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C1CC[C@H]([C@H](C1)C2=NNC(=S)N2)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | C1CCC(C(C1)C2=NNC(=S)N2)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C9H13N3O2S/c13-8(14)6-4-2-1-3-5(6)7-10-9(15)12-11-7/h5-6H,1-4H2,(H,13,14)(H2,10,11,12,15)/t5-,6+/m0/s1 |
| InChIKey | InChI | 1.03 | DYLXWYPNDHPRPQ-NTSWFWBYSA-N |
