ChemDB: Chemical Search
Download
Chemical ID: 3855769
Chemical ID:
3855769
Name [?]:
N-(2,5-dimethoxyphenyl)-2-[[4-ethyl-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2cc(ccc2OC)OC)COc3cccc(c3)OC
InChi [?]:
InChI=1/C22H26N4O5S/c1-5-26-20(13-31-17-8-6-7-15(11-17)28-2)24-25-22(26)32-14-21(27)23-18-12-16(29-3)9-10-19(18)30-4/h6-12H,5,13-14H2,1-4H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,32,22,20,2,27,28,26,16,17,30,14,23,9,29,15,25,13,18,4,10,7,12,5,6,3,11,31,21,19,24,8/rA:32nCCNCNNCSCCONCCCCCCOCOCCOCCCCCCOC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s19;s15;s21;s4;s23;s24;s25;d26;s27;d28;d25s29;s29;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H26N4O5S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.61683 |
Area: | 714.052 |
Solvation: | -8.23446 |
Coulombic: | -60.5182 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 458.532 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.38 |
LogP (Chemaxon): | 2.37 |
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 |
---|