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Chemical ID: 5299331
Chemical ID:
5299331
Name [?]:
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
CCOc1ccc(cc1)n2c(nnc2SCC(=O)Nc3ccc(c(c3)C(F)(F)F)Cl)c4ccccc4
InChi [?]:
InChI=1/C25H20ClF3N4O2S/c1-2-35-19-11-9-18(10-12-19)33-23(16-6-4-3-5-7-16)31-32-24(33)36-15-22(34)30-17-8-13-21(26)20(14-17)25(27,28)29/h3-14H,2,15H2,1H3,(H,30,34)
InChi Info:
AuxInfo=1/1/N:1,2,34,33,35,32,36,21,6,8,5,9,22,25,16,31,20,7,4,24,23,17,11,14,26,30,27,28,29,19,12,13,10,18,3,15/E:(4,5)(6,7)(9,10)(11,12)(27,28,29)/rA:36nCCOCCCCCCNCNNCSCCONCCCCCCCFFFClCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s12;s10d13;s14;s15;s16;d17;s17;s19;s20;d21;s22;d23;d20s24;s24;s26;s26;s26;s23;s11;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H20ClF3N4O2S |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.5756 |
Area: | 740.443 |
Solvation: | -4.93544 |
Coulombic: | -59.7037 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 532.966 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 7.98 |
LogP (Chemaxon): | 6.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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