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Chemical ID: 5891366
Chemical ID:
5891366
Name [?]:
N-[[4-(2,4-dichlorophenyl)-5-(o-tolylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
SMILES [?]:
Cc1ccccc1CSc2nnc(n2c3ccc(cc3Cl)Cl)CNC(=O)c4ccco4
InChi [?]:
InChI=1/C22H18Cl2N4O2S/c1-14-5-2-3-6-15(14)13-31-22-27-26-20(12-25-21(29)19-7-4-10-30-19)28(22)18-9-8-16(23)11-17(18)24/h2-11H,12-13H2,1H3,(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,4,5,29,3,6,28,17,16,30,19,23,8,2,7,18,20,15,27,13,25,10,22,21,24,12,11,14,26,31,9/rA:31nCCCCCCCCSCNNCNCCCCCCClClCNCOCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s20;s18;s13;s23;s24;d25;s25;d27;s28;d29;s27s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H18Cl2N4O2S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.4098 |
Area: | 699.97 |
Solvation: | -3.08944 |
Coulombic: | -45.1279 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 473.375 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.62 |
LogP (Chemaxon): | 4.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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