Chemical ID: 5977622

Cc1ccc(cc1)n2c(nnc2SCc3cccc(c3)C)C(C)NC(=O)c4ccc(cc4)C(C)(C)C
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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