UW7
Summary
| Name: | (6S)-1-methyl-4,5,6,7-tetrahydro-1H-benzotriazole-6-carboxylic acid |
| Formula: | C8 H11 N3 O2 |
| Formal charge: | 0 |
| Formula weight: | 181.192 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (6S)-1-methyl-4,5,6,7-tetrahydro-1H-benzotriazole-6-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | (5~{S})-3-methyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | n2n(c1CC(C(O)=O)CCc1n2)C |
| InChI | InChI | 1.03 | InChI=1S/C8H11N3O2/c1-11-7-4-5(8(12)13)2-3-6(7)9-10-11/h5H,2-4H2,1H3,(H,12,13)/t5-/m0/s1 |
| InChIKey | InChI | 1.03 | KSSGMJJRJZLREA-YFKPBYRVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1nnc2CC[C@@H](Cc12)C(O)=O |
| SMILES | CACTVS | 3.385 | Cn1nnc2CC[CH](Cc12)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1c2c(nn1)CC[C@@H](C2)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cn1c2c(nn1)CCC(C2)C(=O)O |
