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Chemical ID: 3855799
Chemical ID:
3855799
Name [?]:
N-(4-acetamidophenyl)-2-[[4-ethyl-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2ccc(cc2)NC(=O)C)COc3cccc(c3)OC
InChi [?]:
InChI=1/C22H25N5O4S/c1-4-27-20(13-31-19-7-5-6-18(12-19)30-3)25-26-22(27)32-14-21(29)24-17-10-8-16(9-11-17)23-15(2)28/h5-12H,4,13-14H2,1-3H3,(H,23,28)(H,24,29)
InChi Info:
AuxInfo=1/1/N:1,22,32,2,27,28,26,15,17,14,18,30,23,9,20,16,13,29,25,4,10,7,19,12,5,6,3,21,11,31,24,8/E:(8,9)(10,11)/rA:32nCCNCNNCSCCONCCCCCCNCOCCOCCCCCCOC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s16;s19;d20;s20;s4;s23;s24;s25;d26;s27;d28;d25s29;s29;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H25N5O4S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8179 |
Area: | 717.487 |
Solvation: | -7.1193 |
Coulombic: | -64.7918 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 10 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 455.531 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 3.38 |
LogP (Chemaxon): | 2.21 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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