Chemical ID: 5891709

Cc1ccc(cc1)n2c(nnc2SCc3cccc(c3)OC)C(C)NC(=O)NC(C)(C)C
Chemical ID:
5891709
Name [?]:
1-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(p-tolyl)-1,2,4-triazol-3-yl]ethyl]-3-tert-butyl-urea
SMILES [?]:
Cc1ccc(cc1)n2c(nnc2SCc3cccc(c3)OC)C(C)NC(=O)NC(C)(C)C
InChi [?]:
InChI=1/C24H31N5O2S/c1-16-10-12-19(13-11-16)29-21(17(2)25-22(30)26-24(3,4)5)27-28-23(29)32-15-18-8-7-9-20(14-18)31-6/h7-14,17H,15H2,1-6H3,(H2,25,26,30)
InChi Info:
AuxInfo=1/1/N:1,24,30,31,32,22,17,16,18,3,7,4,6,20,14,2,23,15,5,19,9,26,12,29,25,28,10,11,8,27,21,13/E:(3,4,5)(10,11)(12,13)/rA:32cCCCCCCCNCNNCSCCCCCCCOCCCNCONCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s12;s13;s14;s15;d16;s17;d18;d15s19;s19;s21;s9;s23;s23;s25;d26;s26;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H31N5O2S
All Atoms:32
Heavy Atoms:32
Chiral Atoms:1
ZAP Information [?]
Total:14.3962
Area:720.525
Solvation:-3.61691
Coulombic:-56.5267
Bond Count [?]
All:34
Single:25
Double:9
Rotors:10
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:453.601
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:6.34
LogP (Chemaxon):4.09

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Descriptor Annotations

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