ChemDB: Chemical Search
Download
Chemical ID: 4788894
Chemical ID:
4788894
Name [?]:
2-[[4-allyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methoxy-phenyl)-acetamide
SMILES [?]:
COc1ccc(cc1Cl)NC(=O)CSc2nnc(n2CC=C)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C20H18Cl2N4O2S/c1-3-10-26-19(13-4-6-14(21)7-5-13)24-25-20(26)29-12-18(27)23-15-8-9-17(28-2)16(22)11-15/h3-9,11H,1,10,12H2,2H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:22,1,21,24,28,25,27,5,4,20,7,13,23,26,6,8,3,11,18,15,29,9,10,17,16,19,12,2,14/E:(4,5)(6,7)/rA:29nCOCCCCCCClNCOCSCNNCNCCCCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s6;s10;d11;s11;s13;s14;d15;s16;d17;s15s18;s19;s20;d21;s18;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18Cl2N4O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.6664 |
Area: | 676.539 |
Solvation: | -4.2471 |
Coulombic: | -42.7808 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 449.354 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.31 |
LogP (Chemaxon): | 4.82 |
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 |
---|