ChemDB: Chemical Search
Download
Chemical ID: 4847162
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 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|