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Chemical ID: 5121978
Chemical ID:
5121978
Name [?]:
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]-acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2ccccc2C(F)(F)F)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C19H16ClF3N4OS/c1-2-27-17(12-7-9-13(20)10-8-12)25-26-18(27)29-11-16(28)24-15-6-4-3-5-14(15)19(21,22)23/h3-10H,2,11H2,1H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,2,16,15,17,14,24,28,25,27,9,23,26,18,13,10,4,7,19,29,20,21,22,12,5,6,3,11,8/E:(7,8)(9,10)(21,22,23)/rA:29nCCNCNNCSCCONCCCCCCCFFFCCCCCCCl/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s19;s19;s19;s4;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16ClF3N4OS |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.5232 |
Area: | 627.366 |
Solvation: | -3.16098 |
Coulombic: | -53.3982 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 440.871 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.5 |
LogP (Chemaxon): | 5.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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