Chemical ID: 5306629

Cc1ccc(cc1)c2nnc(n2C)SCC(=O)c3ccc(c(c3)O)O
Chemical ID:
5306629
Name [?]:
1-(3,4-dihydroxyphenyl)-2-[[4-methyl-5-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILES [?]:
Cc1ccc(cc1)c2nnc(n2C)SCC(=O)c3ccc(c(c3)O)O
InChi [?]:
InChI=1/C18H17N3O3S/c1-11-3-5-12(6-4-11)17-19-20-18(21(17)2)25-10-16(24)13-7-8-14(22)15(23)9-13/h3-9,22-23H,10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,13,3,7,4,6,19,20,23,15,2,5,18,21,22,16,8,11,9,10,12,25,24,17,14/E:(3,4)(5,6)/rA:25nCCCCCCCCNNCNCSCCOCCCCCCOO/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;d10;s8s11;s12;s11;s14;s15;d16;s16;s18;d19;s20;d21;d18s22;s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H17N3O3S
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:9.37951
Area:573.554
Solvation:-4.95933
Coulombic:-52.6532
Bond Count [?]
All:27
Single:18
Double:9
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:355.412
H-Bond Donors:2
H-Bond Acceptors:3
XLogP:5.17
LogP (Chemaxon):3.18

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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