Chemical ID: 5307297

CCn1c(nnc1SCC(=O)c2ccc(c(c2)O)O)c3cccc(c3)OC
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

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Descriptor Annotations

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