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Chemical ID: 7400975
Chemical ID:
7400975
Name [?]:
3-(3-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
SMILES [?]:
c1ccc(cc1)n2c(nnc2SCc3cccc(c3)F)c4cccc(c4)Cl
InChi [?]:
InChI=1/C21H15ClFN3S/c22-17-8-5-7-16(13-17)20-24-25-21(26(20)19-10-2-1-3-11-19)27-14-15-6-4-9-18(23)12-15/h1-13H,14H2
InChi Info:
AuxInfo=1/0/N:1,2,6,16,23,15,22,24,17,3,5,19,26,13,14,21,25,18,4,8,11,27,20,9,10,7,12/E:(2,3)(10,11)/rA:27nCCCCCCNCNNCSCCCCCCCFCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s7d10;s11;s12;s13;s14;d15;s16;d17;d14s18;s18;s8;s21;d22;s23;d24;d21s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H15ClFN3S |
All Atoms: | 42 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.5194 |
Area: | 594.942 |
Solvation: | -2.35414 |
Coulombic: | -20.8775 |
Bond Count [?]
All: | 30 |
Single: | 19 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 395.881 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 7.85 |
LogP (Chemaxon): | 6.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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