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Chemical ID: 4456353
Chemical ID:
4456353
Name [?]:
2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]-acetamide
SMILES [?]:
Cc1ccccc1OCc2nnc(n2C)SCC(=O)Nc3cccc(c3)C(F)(F)F
InChi [?]:
InChI=1/C20H19F3N4O2S/c1-13-6-3-4-9-16(13)29-11-17-25-26-19(27(17)2)30-12-18(28)24-15-8-5-7-14(10-15)20(21,22)23/h3-10H,11-12H2,1-2H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,15,4,5,23,3,24,22,6,26,9,17,2,25,21,7,10,18,13,27,28,29,30,20,11,12,14,19,8,16/E:(21,22,23)/rA:30nCCCCCCCOCCNNCNCSCCONCCCCCCCFFF/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s11;d12;s10s13;s14;s13;s16;s17;d18;s18;s20;s21;d22;s23;d24;d21s25;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19F3N4O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2621 |
Area: | 651.352 |
Solvation: | -5.02166 |
Coulombic: | -59.0003 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 436.452 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.36 |
LogP (Chemaxon): | 4.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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