Chemical ID: 3874295

Cn1c(nnc1SCC(=O)Nc2ccccc2)COc3cccc(c3)OC
Chemical ID:
3874295
Name [?]:
2-[[5-[(3-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-acetamide
SMILES [?]:
Cn1c(nnc1SCC(=O)Nc2ccccc2)COc3cccc(c3)OC
InChi [?]:
InChI=1/C19H20N4O3S/c1-23-17(12-26-16-10-6-9-15(11-16)25-2)21-22-19(23)27-13-18(24)20-14-7-4-3-5-8-14/h3-11H,12-13H2,1-2H3,(H,20,24)
InChi Info:
AuxInfo=1/1/N:1,27,15,14,16,22,13,17,23,21,25,18,8,12,24,20,3,9,6,11,4,5,2,10,26,19,7/E:(4,5)(7,8)/rA:27nCNCNNCSCCONCCCCCCCOCCCCCCOC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s3;s18;s19;s20;d21;s22;d23;d20s24;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H20N4O3S
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:9.73897
Area:622.04
Solvation:-5.81203
Coulombic:-47.0559
Bond Count [?]
All:29
Single:20
Double:9
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:384.453
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:4.13
LogP (Chemaxon):2.54

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Descriptor Annotations

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