Chemical ID: 5297318

Cc1ccc(cc1)n2c(nnc2SCc3cccc(c3)F)c4cccc(c4)C
Chemical ID:
5297318
Name [?]:
3-[(3-fluorophenyl)methylsulfanyl]-5-(m-tolyl)-4-(p-tolyl)-1,2,4-triazole
SMILES [?]:
Cc1ccc(cc1)n2c(nnc2SCc3cccc(c3)F)c4cccc(c4)C
InChi [?]:
InChI=1/C23H20FN3S/c1-16-9-11-21(12-10-16)27-22(19-7-3-5-17(2)13-19)25-26-23(27)28-15-18-6-4-8-20(24)14-18/h3-14H,15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,28,24,17,25,16,23,18,3,7,4,6,27,20,14,2,26,15,22,19,5,9,12,21,10,11,8,13/E:(9,10)(11,12)/rA:28nCCCCCCCNCNNCSCCCCCCCFCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s12;s13;s14;s15;d16;s17;d18;d15s19;s19;s9;s22;d23;s24;d25;d22s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H20FN3S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:12.7194
Area:603.294
Solvation:-2.36294
Coulombic:-20.4703
Bond Count [?]
All:31
Single:20
Double:11
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:389.49
H-Bond Donors:0
H-Bond Acceptors:0
XLogP:8.1
LogP (Chemaxon):6.69

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Descriptor Annotations

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