ChemDB: Chemical Search
Download
Chemical ID: 5130779
Chemical ID:
5130779
Name [?]:
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-3-nitro-phenyl)-acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2ccc(c(c2)[N+](=O)[O-])Cl)Cc3ccccc3
InChi [?]:
InChI=1/C19H18ClN5O3S/c1-2-24-17(10-13-6-4-3-5-7-13)22-23-19(24)29-12-18(26)21-14-8-9-15(20)16(11-14)25(27)28/h3-9,11H,2,10,12H2,1H3,(H,21,26)
InChi Info:
AuxInfo=1/1/N:1,2,27,26,28,25,29,14,15,23,18,9,24,13,16,17,4,10,7,22,12,5,6,3,19,11,20,21,8/E:(4,5)(6,7)(27,28)/CRV:25.5/rA:29nCCNCNNCSCCONCCCCCCN+OO-ClCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s17;d19;s19;s16;s4;s23;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18ClN5O3S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.54435 |
Area: | 652.437 |
Solvation: | -8.76659 |
Coulombic: | -43.3836 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 431.897 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.16 |
LogP (Chemaxon): | 3.95 |
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 |
---|