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Chemical ID: 5977622
Chemical ID:
5977622
Name [?]:
N-[1-[5-(m-tolylmethylsulfanyl)-4-(p-tolyl)-1,2,4-triazol-3-yl]ethyl]-4-tert-butyl-benzamide
SMILES [?]:
Cc1ccc(cc1)n2c(nnc2SCc3cccc(c3)C)C(C)NC(=O)c4ccc(cc4)C(C)(C)C
InChi [?]:
InChI=1/C30H34N4OS/c1-20-10-16-26(17-11-20)34-27(32-33-29(34)36-19-23-9-7-8-21(2)18-23)22(3)31-28(35)24-12-14-25(15-13-24)30(4,5)6/h7-18,22H,19H2,1-6H3,(H,31,35)
InChi Info:
AuxInfo=1/1/N:1,21,23,34,35,36,17,18,16,3,7,28,32,29,31,4,6,20,14,2,19,22,15,27,30,5,9,25,12,33,24,10,11,8,26,13/E:(4,5,6)(10,11)(12,13)(14,15)(16,17)/rA:36cCCCCCCCNCNNCSCCCCCCCCCCNCOCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s12;s13;s14;s15;d16;s17;d18;d15s19;s19;s9;s22;s22;s24;d25;s25;s27;d28;s29;d30;d27s31;s30;s33;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H34N4OS |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 17.3759 |
Area: | 791.52 |
Solvation: | -2.41214 |
Coulombic: | -39.2035 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 498.683 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 9.46 |
LogP (Chemaxon): | 7.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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