ChemDB: Chemical Search
Download
Chemical ID: 4839014
Chemical ID:
4839014
Name [?]:
2-[[5-(4-chlorophenyl)-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
Cc1ccc(cc1)n2c(nnc2SCC(=O)N)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C17H15ClN4OS/c1-11-2-8-14(9-3-11)22-16(12-4-6-13(18)7-5-12)20-21-17(22)24-10-15(19)23/h2-9H,10H2,1H3,(H2,19,23)
InChi Info:
AuxInfo=1/1/N:1,3,7,19,23,20,22,4,6,14,2,18,21,5,15,9,12,24,17,10,11,8,16,13/E:(2,3)(4,5)(6,7)(8,9)/rA:24nCCCCCCCNCNNCSCCONCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s12;s13;s14;d15;s15;s9;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15ClN4OS |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2851 |
Area: | 557.466 |
Solvation: | -2.65155 |
Coulombic: | -39.2239 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 358.846 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 5.07 |
LogP (Chemaxon): | 3.29 |
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 |
---|