ChemDB: Chemical Search
Download
Chemical ID: 5355326
Chemical ID:
5355326
Name [?]:
3-[(4-chlorophenyl)methylsulfanyl]-5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazole
SMILES [?]:
Cn1c(nnc1SCc2ccc(cc2)Cl)COc3ccc(cc3)OC
InChi [?]:
InChI=1/C18H18ClN3O2S/c1-22-17(11-24-16-9-7-15(23-2)8-10-16)20-21-18(22)25-12-13-3-5-14(19)6-4-13/h3-10H,11-12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,25,10,14,11,13,20,22,19,23,16,8,9,12,21,18,3,6,15,4,5,2,24,17,7/E:(3,4)(5,6)(7,8)(9,10)/rA:25nCNCNNCSCCCCCCCClCOCCCCCCOC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;s9;d10;s11;d12;d9s13;s12;s3;s16;s17;s18;d19;s20;d21;d18s22;s21;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18ClN3O2S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7456 |
Area: | 604.946 |
Solvation: | -4.37807 |
Coulombic: | -29.0145 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 375.873 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.72 |
LogP (Chemaxon): | 3.97 |
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 |
---|