Chemical ID: 6472998

Cc1ccccc1c2nn3c(nnc3s2)C(F)(F)F
Chemical ID:
6472998
Name [?]:
7-(o-tolyl)-2-(trifluoromethyl)-6-thia-1,3,4,8-tetrazabicyclo[3.3.0]octa-2,4,7-triene
SMILES [?]:
Cc1ccccc1c2nn3c(nnc3s2)C(F)(F)F
InChi [?]:
InChI=1/C11H7F3N4S/c1-6-4-2-3-5-7(6)8-17-18-9(11(12,13)14)15-16-10(18)19-8/h2-5H,1H3
InChi Info:
AuxInfo=1/0/N:1,4,5,3,6,2,7,8,11,14,16,17,18,19,12,13,9,10,15/E:(12,13,14)/rA:19nCCCCCCCCNNCNNCSCFFF/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s9;s10;d11;s12;s10d13;s8s14;s11;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C11H7F3N4S
All Atoms:19
Heavy Atoms:19
Chiral Atoms:0
ZAP Information [?]
Total:8.9615
Area:418.209
Solvation:-1.49372
Coulombic:-33.4169
Bond Count [?]
All:21
Single:15
Double:6
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:284.261
H-Bond Donors:0
H-Bond Acceptors:0
XLogP:4.45
LogP (Chemaxon):3.4

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Descriptor Annotations

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