ChemDB: Chemical Search
Download
Chemical ID: 5406569
Chemical ID:
5406569
Name [?]:
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]-acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2ccccc2OC(F)F)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C19H17ClF2N4O2S/c1-2-26-17(12-7-9-13(20)10-8-12)24-25-19(26)29-11-16(27)23-14-5-3-4-6-15(14)28-18(21)22/h3-10,18H,2,11H2,1H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,2,15,16,14,17,24,28,25,27,9,23,26,13,18,10,4,20,7,29,21,22,12,5,6,3,11,19,8/E:(7,8)(9,10)(21,22)/rA:29nCCNCNNCSCCONCCCCCCOCFFCCCCCCCl/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s19;s20;s20;s4;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H17ClF2N4O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5457 |
Area: | 635.714 |
Solvation: | -4.34712 |
Coulombic: | -54.3743 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 438.88 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.2 |
LogP (Chemaxon): | 4.76 |
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 |
---|