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Chemical ID: 6185646
Chemical ID:
6185646
Name [?]:
N-[[4-(3-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxy-benzamide
SMILES [?]:
COc1ccc(cc1)C(=O)NCc2nnc(n2c3cccc(c3)Cl)SCc4cccc(c4)F
InChi [?]:
InChI=1/C24H20ClFN4O2S/c1-32-21-10-8-17(9-11-21)23(31)27-14-22-28-29-24(30(22)20-7-3-5-18(25)13-20)33-15-16-4-2-6-19(26)12-16/h2-13H,14-15H2,1H3,(H,27,31)
InChi Info:
AuxInfo=1/1/N:1,29,20,28,21,30,19,5,7,4,8,32,23,12,26,27,6,22,31,18,3,13,9,16,24,33,11,14,15,17,10,2,25/E:(8,9)(10,11)/rA:33nCOCCCCCCCONCCNNCNCCCCCCClSCCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s18;d19;s20;d21;d18s22;s22;s16;s25;s26;s27;d28;s29;d30;d27s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H20ClFN4O2S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.3693 |
Area: | 729.444 |
Solvation: | -4.86681 |
Coulombic: | -47.4209 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 482.958 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.94 |
LogP (Chemaxon): | 4.66 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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