ChemDB: Chemical Search
Download
Chemical ID: 5300464
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 |
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 |
---|