ChemDB: Chemical Search
Download
Chemical ID: 5837355
Chemical ID:
5837355
Name [?]:
methyl 3-[2-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]aminobenzoate
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2cccc(c2)C(=O)OC)COc3cccc(c3)C
InChi [?]:
InChI=1/C22H24N4O4S/c1-4-26-19(13-30-18-10-5-7-15(2)11-18)24-25-22(26)31-14-20(27)23-17-9-6-8-16(12-17)21(28)29-3/h5-12H,4,13-14H2,1-3H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,31,22,2,27,15,28,16,14,26,30,18,23,9,29,17,13,25,4,10,19,7,12,5,6,3,11,20,21,24,8/rA:31nCCNCNNCSCCONCCCCCCCOOCCOCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s17;d19;s19;s21;s4;s23;s24;s25;d26;s27;d28;d25s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H24N4O4S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.2439 |
Area: | 702.069 |
Solvation: | -5.30787 |
Coulombic: | -59.8258 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 440.517 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.01 |
LogP (Chemaxon): | 3.15 |
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 |
---|