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Chemical ID: 5833427
Chemical ID:
5833427
Name [?]:
2-[[5-benzyl-4-(m-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-bromo-2-(trifluoromethyl)phenyl]-acetamide
SMILES [?]:
Cc1cccc(c1)n2c(nnc2SCC(=O)Nc3ccc(cc3C(F)(F)F)Br)Cc4ccccc4
InChi [?]:
InChI=1/C25H20BrF3N4OS/c1-16-6-5-9-19(12-16)33-22(13-17-7-3-2-4-8-17)31-32-24(33)35-15-23(34)30-21-11-10-18(26)14-20(21)25(27,28)29/h2-12,14H,13,15H2,1H3,(H,30,34)
InChi Info:
AuxInfo=1/1/N:1,33,32,34,4,3,31,35,5,20,19,7,29,22,14,2,30,21,6,23,18,9,15,12,24,28,25,26,27,17,10,11,8,16,13/E:(3,4)(7,8)(27,28,29)/rA:35nCCCCCCCNCNNCSCCONCCCCCCCFFFBrCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s10;s8d11;s12;s13;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s23;s24;s24;s24;s21;s9;s29;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H20BrF3N4OS |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.2855 |
Area: | 714.807 |
Solvation: | -3.58466 |
Coulombic: | -52.6379 |
Bond Count [?]
All: | 38 |
Single: | 26 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 561.418 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 8.07 |
LogP (Chemaxon): | 6.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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