VKL
3-[3,4-bis(fluoranyl)phenyl]-5-methyl-1$l^{4},4,5$l^{4},7-tetrazabicyclo[4.3.0]nona-1(6),2,4-triene
Created: | 2023-03-09 |
Last modified: | 2024-09-27 |
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Chemical Details | |
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Formal Charge | 2 |
Atom Count | 30 |
Chiral Atom Count | 0 |
Bond Count | 32 |
Aromatic Bond Count | 12 |
Chemical Component Summary | |
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Name | 3-[3,4-bis(fluoranyl)phenyl]-5-methyl-1$l^{4},4,5$l^{4},7-tetrazabicyclo[4.3.0]nona-1(6),2,4-triene |
Systematic Name (OpenEye OEToolkits) | 3-[3,4-bis(fluoranyl)phenyl]-1-methyl-7,8-dihydro-6~{H}-imidazo[2,1-c][1,2,4]triazine-1,5-diium |
Formula | C12 H12 F2 N4 |
Molecular Weight | 250.247 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | CACTVS | 3.385 | C[n+]1nc(c[n+]2CCNc12)c3ccc(F)c(F)c3 |
SMILES | OpenEye OEToolkits | 2.0.7 | C[n+]1c2[n+](cc(n1)c3ccc(c(c3)F)F)CCN2 |
Canonical SMILES | CACTVS | 3.385 | C[n+]1nc(c[n+]2CCNc12)c3ccc(F)c(F)c3 |
Canonical SMILES | OpenEye OEToolkits | 2.0.7 | C[n+]1c2[n+](cc(n1)c3ccc(c(c3)F)F)CCN2 |
InChI | InChI | 1.06 | InChI=1S/C12H11F2N4/c1-17-12-15-4-5-18(12)7-11(16-17)8-2-3-9(13)10(14)6-8/h2-3,6-7H,4-5H2,1H3/q+1/p+1 |
InChIKey | InChI | 1.06 | LPONEBABNALWCF-UHFFFAOYSA-O |
Related Resource References
Resource Name | Reference |
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PubChem | 168451715 |