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Chemical ID: 4790122
Chemical ID:
4790122
Name [?]:
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2ccc(c(c2)C(F)(F)F)Cl)c3cccc(c3)OC
InChi [?]:
InChI=1/C20H18ClF3N4O2S/c1-3-28-18(12-5-4-6-14(9-12)30-2)26-27-19(28)31-11-17(29)25-13-7-8-16(21)15(10-13)20(22,23)24/h4-10H,3,11H2,1-2H3,(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,31,2,26,25,27,14,15,29,18,9,24,13,28,17,16,10,4,7,19,23,20,21,22,12,5,6,3,11,30,8/E:(22,23,24)/rA:31nCCNCNNCSCCONCCCCCCCFFFClCCCCCCOC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s17;s19;s19;s19;s16;s4;s24;d25;s26;d27;d24s28;s28;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18ClF3N4O2S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5702 |
Area: | 662.828 |
Solvation: | -5.00051 |
Coulombic: | -58.2045 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 470.897 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.42 |
LogP (Chemaxon): | 4.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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