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Chemical ID: 5307297
Chemical ID:
5307297
Name [?]:
1-(3,4-dihydroxyphenyl)-2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILES [?]:
CCn1c(nnc1SCC(=O)c2ccc(c(c2)O)O)c3cccc(c3)OC
InChi [?]:
InChI=1/C19H19N3O4S/c1-3-22-18(13-5-4-6-14(9-13)26-2)20-21-19(22)27-11-17(25)12-7-8-15(23)16(24)10-12/h4-10,23-24H,3,11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,27,2,22,21,23,13,14,25,17,9,12,20,24,15,16,10,4,7,5,6,3,19,18,11,26,8/rA:27nCCNCNNCSCCOCCCCCCOOCCCCCCOC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s16;s15;s4;s20;d21;s22;d23;d20s24;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19N3O4S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.90719 |
Area: | 606.493 |
Solvation: | -6.25515 |
Coulombic: | -59.2098 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 385.438 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 5.07 |
LogP (Chemaxon): | 2.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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