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Chemical ID: 4469209
Chemical ID:
4469209
Name [?]:
N-(4-methoxyphenyl)-2-[[4-methyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
CC(c1nnc(n1C)SCC(=O)Nc2ccc(cc2)OC)Oc3ccccc3
InChi [?]:
InChI=1/C20H22N4O3S/c1-14(27-17-7-5-4-6-8-17)19-22-23-20(24(19)2)28-13-18(25)21-15-9-11-16(26-3)12-10-15/h4-12,14H,13H2,1-3H3,(H,21,25)
InChi Info:
AuxInfo=1/1/N:1,8,21,26,25,27,24,28,15,19,16,18,10,2,14,17,23,11,3,6,13,4,5,7,12,20,22,9/E:(5,6)(7,8)(9,10)(11,12)/rA:28cCCCNNCNCSCCONCCCCCCOCOCCCCCC/rB:s1;s2;d3;s4;d5;s3s6;s7;s6;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;s20;s2;s22;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22N4O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.4969 |
Area: | 641.362 |
Solvation: | -5.53714 |
Coulombic: | -47.8855 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 398.48 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.65 |
LogP (Chemaxon): | 3.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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