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Chemical ID: 5894826
Chemical ID:
5894826
Name [?]:
3-(2,4-dichlorophenyl)-1-[[5-(o-tolylmethylsulfanyl)-4-(p-tolyl)-1,2,4-triazol-3-yl]methyl]urea
SMILES [?]:
Cc1ccc(cc1)n2c(nnc2SCc3ccccc3C)CNC(=O)Nc4ccc(cc4Cl)Cl
InChi [?]:
InChI=1/C25H23Cl2N5OS/c1-16-7-10-20(11-8-16)32-23(14-28-24(33)29-22-12-9-19(26)13-21(22)27)30-31-25(32)34-15-18-6-4-3-5-17(18)2/h3-13H,14-15H2,1-2H3,(H2,28,29,33)
InChi Info:
AuxInfo=1/1/N:1,21,18,17,19,16,3,7,29,4,6,28,31,22,14,2,20,15,30,5,32,27,9,24,12,34,33,23,26,10,11,8,25,13/E:(7,8)(10,11)/rA:34nCCCCCCCNCNNCSCCCCCCCCCNCONCCCCCCClCl/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s12;s13;s14;s15;d16;s17;d18;d15s19;s20;s9;s22;s23;d24;s24;s26;s27;d28;s29;d30;d27s31;s32;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H23Cl2N5OS |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 16.6893 |
Area: | 771.165 |
Solvation: | -2.58986 |
Coulombic: | -50.2887 |
Bond Count [?]
All: | 37 |
Single: | 25 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 512.455 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 7.85 |
LogP (Chemaxon): | 5.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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