ChemDB: Chemical Search
Download
Chemical ID: 6443622
Chemical ID:
6443622
Name [?]:
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-nitro-phenyl)-acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2cc(ccc2C)[N+](=O)[O-])c3ccccc3
InChi [?]:
InChI=1/C19H19N5O3S/c1-3-23-18(14-7-5-4-6-8-14)21-22-19(23)28-12-17(25)20-16-11-15(24(26)27)10-9-13(16)2/h4-11H,3,12H2,1-2H3,(H,20,25)
InChi Info:
AuxInfo=1/1/N:1,19,2,26,25,27,24,28,17,16,14,9,18,23,15,13,10,4,7,12,5,6,3,20,11,21,22,8/E:(5,6)(7,8)(26,27)/CRV:24.5/rA:28nCCNCNNCSCCONCCCCCCCN+OO-CCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s15;d20;s20;s4;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19N5O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.7293 |
Area: | 619.484 |
Solvation: | -7.75779 |
Coulombic: | -45.7992 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 397.452 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.95 |
LogP (Chemaxon): | 3.41 |
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 |
---|