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Chemical ID: 6446553
Chemical ID:
6446553
Name [?]:
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2ccc(c(c2)C(F)(F)F)Cl)Cc3ccccc3
InChi [?]:
InChI=1/C20H18ClF3N4OS/c1-2-28-17(10-13-6-4-3-5-7-13)26-27-19(28)30-12-18(29)25-14-8-9-16(21)15(11-14)20(22,23)24/h3-9,11H,2,10,12H2,1H3,(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,2,28,27,29,26,30,14,15,24,18,9,25,13,17,16,4,10,7,19,23,20,21,22,12,5,6,3,11,8/E:(4,5)(6,7)(22,23,24)/rA:30nCCNCNNCSCCONCCCCCCCFFFClCCCCCCC/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;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18ClF3N4OS |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.3685 |
Area: | 651.817 |
Solvation: | -3.92696 |
Coulombic: | -51.0979 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 454.897 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.31 |
LogP (Chemaxon): | 4.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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