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Chemical ID: 5978524
Chemical ID:
5978524
Name [?]:
1-[1-[5-(m-tolylmethylsulfanyl)-4-(p-tolyl)-1,2,4-triazol-3-yl]-2-phenyl-ethyl]-3-tert-butyl-urea
SMILES [?]:
Cc1ccc(cc1)n2c(nnc2SCc3cccc(c3)C)C(Cc4ccccc4)NC(=O)NC(C)(C)C
InChi [?]:
InChI=1/C30H35N5OS/c1-21-14-16-25(17-15-21)35-27(33-34-29(35)37-20-24-13-9-10-22(2)18-24)26(19-23-11-7-6-8-12-23)31-28(36)32-30(3,4)5/h6-18,26H,19-20H2,1-5H3,(H2,31,32,36)
InChi Info:
AuxInfo=1/1/N:1,21,35,36,37,27,26,28,17,18,25,29,16,3,7,4,6,20,23,14,2,19,24,15,5,22,9,31,12,34,30,33,10,11,8,32,13/E:(3,4,5)(7,8)(11,12)(14,15)(16,17)/rA:37cCCCCCCCNCNNCSCCCCCCCCCCCCCCCCNCONCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s12;s13;s14;s15;d16;s17;d18;d15s19;s19;s9;s22;s23;s24;d25;s26;d27;d24s28;s22;s30;d31;s31;s33;s34;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H35N5OS |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 16.3179 |
Area: | 759.416 |
Solvation: | -2.66747 |
Coulombic: | -51.3015 |
Bond Count [?]
All: | 40 |
Single: | 28 |
Double: | 12 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 513.698 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 8.31 |
LogP (Chemaxon): | 6.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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