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

Formal Charge2
Atom Count30
Chiral Atom Count0
Bond Count32
Aromatic Bond Count12
2D diagram of VKL

Chemical Component Summary

Name3-[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
FormulaC12 H12 F2 N4
Molecular Weight250.247
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385C[n+]1nc(c[n+]2CCNc12)c3ccc(F)c(F)c3
SMILESOpenEye OEToolkits2.0.7C[n+]1c2[n+](cc(n1)c3ccc(c(c3)F)F)CCN2
Canonical SMILESCACTVS3.385 C[n+]1nc(c[n+]2CCNc12)c3ccc(F)c(F)c3
Canonical SMILESOpenEye OEToolkits2.0.7 C[n+]1c2[n+](cc(n1)c3ccc(c(c3)F)F)CCN2
InChIInChI1.06 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
InChIKeyInChI1.06 LPONEBABNALWCF-UHFFFAOYSA-O

Related Resource References

Resource NameReference
PubChem 168451715