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Chemical ID: 5297926
Chemical ID:
5297926
Name [?]:
4-(4-methoxyphenyl)-3-(m-tolylmethylsulfanyl)-5-phenyl-1,2,4-triazole
SMILES [?]:
Cc1cccc(c1)CSc2nnc(n2c3ccc(cc3)OC)c4ccccc4
InChi [?]:
InChI=1/C23H21N3OS/c1-17-7-6-8-18(15-17)16-28-23-25-24-22(19-9-4-3-5-10-19)26(23)20-11-13-21(27-2)14-12-20/h3-15H,16H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,22,26,25,27,4,3,5,24,28,16,20,17,19,7,8,2,6,23,15,18,13,10,12,11,14,21,9/E:(4,5)(9,10)(11,12)(13,14)/rA:28nCCCCCCCCSCNNCNCCCCCCOCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s18;s21;s13;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H21N3OS |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4702 |
Area: | 613.908 |
Solvation: | -2.8775 |
Coulombic: | -23.7097 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 387.498 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 7.42 |
LogP (Chemaxon): | 5.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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