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Chemical ID: 5308420
Chemical ID:
5308420
Name [?]:
2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)-acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2ccc(cc2)OC)COc3ccc(cc3)C
InChi [?]:
InChI=1/C21H24N4O3S/c1-4-25-19(13-28-18-9-5-15(2)6-10-18)23-24-21(25)29-14-20(26)22-16-7-11-17(27-3)12-8-16/h5-12H,4,13-14H2,1-3H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,29,20,2,25,27,14,18,24,28,15,17,21,9,26,13,16,23,4,10,7,12,5,6,3,11,19,22,8/E:(5,6)(7,8)(9,10)(11,12)/rA:29nCCNCNNCSCCONCCCCCCOCCOCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s16;s19;s4;s21;s22;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H24N4O3S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0281 |
Area: | 664.136 |
Solvation: | -5.57528 |
Coulombic: | -47.2508 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 412.506 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.99 |
LogP (Chemaxon): | 3.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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