Chemical ID: 5300464

Cc1ccc(cc1)n2c(nnc2SCc3c(cccc3Cl)Cl)c4cccc(c4)C
Chemical ID:
5300464
Name [?]:
3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(m-tolyl)-4-(p-tolyl)-1,2,4-triazole
SMILES [?]:
Cc1ccc(cc1)n2c(nnc2SCc3c(cccc3Cl)Cl)c4cccc(c4)C
InChi [?]:
InChI=1/C23H19Cl2N3S/c1-15-9-11-18(12-10-15)28-22(17-6-3-5-16(2)13-17)26-27-23(28)29-14-19-20(24)7-4-8-21(19)25/h3-13H,14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,29,25,18,26,24,17,19,3,7,4,6,28,14,2,27,23,5,15,16,20,9,12,22,21,10,11,8,13/E:(7,8)(9,10)(11,12)(20,21)(24,25)/rA:29nCCCCCCCNCNNCSCCCCCCCClClCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s12;s13;s14;s15;d16;s17;d18;d15s19;s20;s16;s9;s23;d24;s25;d26;d23s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H19Cl2N3S
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:14.6584
Area:645.777
Solvation:-1.48605
Coulombic:-17.628
Bond Count [?]
All:32
Single:21
Double:11
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:440.389
H-Bond Donors:0
H-Bond Acceptors:0
XLogP:9.19
LogP (Chemaxon):7.59

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Descriptor Annotations

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