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Chemical ID: 4791367
Chemical ID:
4791367
Name [?]:
4-[[4-(p-tolyl)-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILES [?]:
Cc1ccc(cc1)n2c(nnc2SCc3ccc(cc3)C#N)c4ccc(cc4)C(C)(C)C
InChi [?]:
InChI=1/C27H26N4S/c1-19-5-15-24(16-6-19)31-25(22-11-13-23(14-12-22)27(2,3)4)29-30-26(31)32-18-21-9-7-20(17-28)8-10-21/h5-16H,18H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,30,31,32,3,7,17,19,16,20,24,28,25,27,4,6,21,14,2,18,15,23,26,5,9,12,29,22,10,11,8,13/E:(2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:32nCCCCCCCNCNNCSCCCCCCCCNCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s12;s13;s14;s15;d16;s17;d18;d15s19;s18;t21;s9;s23;d24;s25;d26;d23s27;s26;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H26N4S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 15.5571 |
Area: | 698.928 |
Solvation: | -1.91615 |
Coulombic: | -21.0462 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 438.588 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 9.05 |
LogP (Chemaxon): | 7.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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