Chemical ID: 5301246

COc1ccc(cc1)c2nnc(n2CC=C)SCC(=O)c3ccc(c(c3)O)O
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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