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Chemical ID: 6608610
Chemical ID:
6608610
Name [?]:
2-[[4-(3-chloro-2-methyl-phenyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(difluoromethoxy)phenyl]-ethanone
SMILES [?]:
Cc1c(cccc1Cl)n2c(nnc2SCC(=O)c3ccc(cc3)OC(F)F)c4ccncc4
InChi [?]:
InChI=1/C23H17ClF2N4O2S/c1-14-18(24)3-2-4-19(14)30-21(16-9-11-27-12-10-16)28-29-23(30)33-13-20(31)15-5-7-17(8-6-15)32-22(25)26/h2-12,22H,13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,5,6,4,19,23,20,22,29,33,30,32,15,2,18,28,21,7,3,16,10,25,13,8,26,27,31,11,12,9,17,24,14/E:(5,6)(7,8)(9,10)(11,12)(25,26)/rA:33nCCCCCCCClNCNNCSCCOCCCCCCOCFFCCCNCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s3;s9;d10;s11;s9d12;s13;s14;s15;d16;s16;s18;d19;s20;d21;d18s22;s21;s24;s25;s25;s10;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H17ClF2N4O2S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6659 |
Area: | 674.367 |
Solvation: | -5.1933 |
Coulombic: | -45.3555 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 486.922 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 6.91 |
LogP (Chemaxon): | 4.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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