![[5-[(4-Fluorobenzyl)sulfanyl]-4H-1,2,4-triazol-3-yl]amine, N,N'-dimethyl- (isomer 1)](/api/spectrum/Lxy7PoLpOjE/structure.png?h=300&w=458 "[5-[(4-Fluorobenzyl)sulfanyl]-4H-1,2,4-triazol-3-yl]amine, N,N'-dimethyl- (isomer 1)")
| SpectraBase Compound ID | 3Q106cX2tdP |
|---|---|
| InChI | InChI=1S/C11H13FN4S/c1-13-10-14-15-11(16(10)2)17-7-8-3-5-9(12)6-4-8/h3-6H,7H2,1-2H3,(H,13,14) |
| InChIKey | MQPMMTSFIPXDPF-UHFFFAOYSA-N |
| Mol Weight | 252.31 g/mol |
| Molecular Formula | C11H13FN4S |
| Exact Mass | 252.084496 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Lxy7PoLpOjE |
|---|---|
| Name | [5-[(4-Fluorobenzyl)sulfanyl]-4H-1,2,4-triazol-3-yl]amine, N,N'-dimethyl- (isomer 1) |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 252.084495772 u |
| Formula | C11H13FN4S |
| InChI | InChI=1S/C11H13FN4S/c1-13-10-14-15-11(16(10)2)17-7-8-3-5-9(12)6-4-8/h3-6H,7H2,1-2H3,(H,13,14) |
| InChIKey | MQPMMTSFIPXDPF-UHFFFAOYSA-N |
| Molecular Weight | 252.311 g/mol |
| SMILES | C(SC1=NN=C(N1C)NC)C1=CC=C(C=C1)F |