Chemical ID: 5305251

Cc1ccc(cc1)n2c(nnc2SCc3c(cccc3Cl)Cl)c4ccco4
Chemical ID:
5305251
Name [?]:
3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(2-furyl)-4-(p-tolyl)-1,2,4-triazole
SMILES [?]:
Cc1ccc(cc1)n2c(nnc2SCc3c(cccc3Cl)Cl)c4ccco4
InChi [?]:
InChI=1/C20H15Cl2N3OS/c1-13-7-9-14(10-8-13)25-19(18-6-3-11-26-18)23-24-20(25)27-12-15-16(21)4-2-5-17(15)22/h2-11H,12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,18,25,17,19,24,3,7,4,6,26,14,2,5,15,16,20,23,9,12,22,21,10,11,8,27,13/E:(4,5)(7,8)(9,10)(16,17)(21,22)/rA:27nCCCCCCCNCNNCSCCCCCCCClClCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s12;s13;s14;s15;d16;s17;d18;d15s19;s20;s16;s9;d23;s24;d25;s23s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H15Cl2N3OS
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:12.9026
Area:606.787
Solvation:-2.26706
Coulombic:-23.5343
Bond Count [?]
All:30
Single:20
Double:10
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:416.324
H-Bond Donors:0
H-Bond Acceptors:0
XLogP:7.45
LogP (Chemaxon):6.07

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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