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Chemical ID: 5303019
Chemical ID:
5303019
Name [?]:
2-[[4-allyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)-ethanone
SMILES [?]:
COc1ccc(cc1)c2nnc(n2CC=C)SCC(=O)c3ccc(cc3)c4ccccc4
InChi [?]:
InChI=1/C26H23N3O2S/c1-3-17-29-25(22-13-15-23(31-2)16-14-22)27-28-26(29)32-18-24(30)21-11-9-20(10-12-21)19-7-5-4-6-8-19/h3-16H,1,17-18H2,2H3
InChi Info:
AuxInfo=1/0/N:16,1,15,30,29,31,28,32,23,25,22,26,5,7,4,8,14,18,27,24,21,6,3,19,9,12,10,11,13,20,2,17/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:32nCOCCCCCCCNNCNCCCSCCOCCCCCCCCCCCC/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;s24;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H23N3O2S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.9292 |
Area: | 694.558 |
Solvation: | -4.43477 |
Coulombic: | -32.412 |
Bond Count [?]
All: | 35 |
Single: | 22 |
Double: | 13 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 441.546 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 7.59 |
LogP (Chemaxon): | 5.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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