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Chemical ID: 5306629
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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