Chemical ID: 4456353

Cc1ccccc1OCc2nnc(n2C)SCC(=O)Nc3cccc(c3)C(F)(F)F
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

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Descriptor Annotations

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