ChemDB: Chemical Search
Download
Chemical ID: 7405251
Chemical ID:
7405251
Name [?]:
3-(3-chlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-4-(p-tolyl)-1,2,4-triazole
SMILES [?]:
Cc1ccc(cc1)n2c(nnc2SCc3cccc(c3)OC)c4cccc(c4)Cl
InChi [?]:
InChI=1/C23H20ClN3OS/c1-16-9-11-20(12-10-16)27-22(18-6-4-7-19(24)14-18)25-26-23(27)29-15-17-5-3-8-21(13-17)28-2/h3-14H,15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,22,17,25,16,24,26,18,3,7,4,6,20,28,14,2,15,23,27,5,19,9,12,29,10,11,8,21,13/E:(9,10)(11,12)/rA:29nCCCCCCCNCNNCSCCCCCCCOCCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s12;s13;s14;s15;d16;s17;d18;d15s19;s19;s21;s9;s23;d24;s25;d26;d23s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H20ClN3OS |
All Atoms: | 49 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.2989 |
Area: | 647.656 |
Solvation: | -2.89247 |
Coulombic: | -23.8358 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 421.943 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 8.04 |
LogP (Chemaxon): | 6.35 |
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 |
---|