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Chemical ID: 7362062
Chemical ID:
7362062
Name [?]:
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]-propanamide
SMILES [?]:
CCn1c(nnc1SC(C)C(=O)Nc2cccc(c2)C(F)(F)F)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C20H18ClF3N4OS/c1-3-28-17(13-7-9-15(21)10-8-13)26-27-19(28)30-12(2)18(29)25-16-6-4-5-14(11-16)20(22,23)24/h4-12H,3H2,1-2H3,(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,10,2,16,17,15,25,29,26,28,19,9,24,18,27,14,4,11,7,20,30,21,22,23,13,5,6,3,12,8/E:(7,8)(9,10)(22,23,24)/rA:30cCCNCNNCSCCCONCCCCCCCFFFCCCCCCCl/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;s9;d11;s11;s13;s14;d15;s16;d17;d14s18;s18;s20;s20;s20;s4;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18ClF3N4OS |
All Atoms: | 48 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.8585 |
Area: | 648.022 |
Solvation: | -3.34201 |
Coulombic: | -53.7348 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 454.897 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.79 |
LogP (Chemaxon): | 5.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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