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Chemical ID: 5297980
Chemical ID:
5297980
Name [?]:
2-[[5-(4-chlorophenyl)-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)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C19H15Cl2F3N4OS/c1-2-28-17(11-3-5-12(20)6-4-11)26-27-18(28)30-10-16(29)25-13-7-8-15(21)14(9-13)19(22,23)24/h3-9H,2,10H2,1H3,(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,2,25,29,26,28,14,15,18,9,24,27,13,17,16,10,4,7,19,30,23,20,21,22,12,5,6,3,11,8/E:(3,4)(5,6)(22,23,24)/rA:30nCCNCNNCSCCONCCCCCCCFFFClCCCCCCCl/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;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H15Cl2F3N4OS |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.8565 |
Area: | 660.031 |
Solvation: | -3.64426 |
Coulombic: | -52.149 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 475.315 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 7.12 |
LogP (Chemaxon): | 5.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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