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Chemical ID: 5301246
Chemical ID:
5301246
Name [?]:
2-[[4-allyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)-ethanone
SMILES [?]:
COc1ccc(cc1)c2nnc(n2CC=C)SCC(=O)c3ccc(c(c3)O)O
InChi [?]:
InChI=1/C20H19N3O4S/c1-3-10-23-19(13-4-7-15(27-2)8-5-13)21-22-20(23)28-12-18(26)14-6-9-16(24)17(25)11-14/h3-9,11,24-25H,1,10,12H2,2H3
InChi Info:
AuxInfo=1/0/N:16,1,15,5,7,22,4,8,23,14,26,18,6,21,3,24,25,19,9,12,10,11,13,28,27,20,2,17/E:(4,5)(7,8)/rA:28nCOCCCCCCCNNCNCCCSCCOCCCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;d11;s9s12;s13;s14;d15;s12;s17;s18;d19;s19;s21;d22;s23;d24;d21s25;s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19N3O4S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.21703 |
Area: | 621.71 |
Solvation: | -6.32573 |
Coulombic: | -60.8393 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 397.449 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 5.26 |
LogP (Chemaxon): | 3.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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