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Chemical ID: 5305251
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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