Chemical ID: 4847162

Cc1ccc(cc1)n2c(nnc2SCc3ccccc3Cl)c4ccc(cc4)Cl
Chemical ID:
4847162
Name [?]:
3-(4-chlorophenyl)-5-[(2-chlorophenyl)methylsulfanyl]-4-(p-tolyl)-1,2,4-triazole
SMILES [?]:
Cc1ccc(cc1)n2c(nnc2SCc3ccccc3Cl)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C22H17Cl2N3S/c1-15-6-12-19(13-7-15)27-21(16-8-10-18(23)11-9-16)25-26-22(27)28-14-17-4-2-3-5-20(17)24/h2-13H,14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,17,18,16,19,3,7,23,27,24,26,4,6,14,2,22,15,25,5,20,9,12,28,21,10,11,8,13/E:(6,7)(8,9)(10,11)(12,13)/rA:28nCCCCCCCNCNNCSCCCCCCCClCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s12;s13;s14;s15;d16;s17;d18;d15s19;s20;s9;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H17Cl2N3S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:14.3459
Area:633.633
Solvation:-1.49494
Coulombic:-17.8964
Bond Count [?]
All:31
Single:20
Double:11
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:426.362
H-Bond Donors:0
H-Bond Acceptors:0
XLogP:8.75
LogP (Chemaxon):7.12

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Descriptor Annotations

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