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Chemical ID: 3874295
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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