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Chemical ID: 5297318
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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