ChemDB: Chemical Search
Download
Chemical ID: 5548006
Chemical ID:
5548006
Name [?]:
4-benzyl-3-[(4-bromophenyl)methylsulfanyl]-5-(4-nitrophenyl)-1,2,4-triazole
SMILES [?]:
c1ccc(cc1)Cn2c(nnc2SCc3ccc(cc3)Br)c4ccc(cc4)[N+](=O)[O-]
InChi [?]:
InChI=1/C22H17BrN4O2S/c23-19-10-6-17(7-11-19)15-30-22-25-24-21(18-8-12-20(13-9-18)27(28)29)26(22)14-16-4-2-1-3-5-16/h1-13H,14-15H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,16,20,23,27,17,19,24,26,7,14,4,15,22,18,25,9,12,21,10,11,8,28,29,30,13/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(28,29)/CRV:27.5/rA:30nCCCCCCCNCNNCSCCCCCCCBrCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;s8d11;s12;s13;s14;s15;d16;s17;d18;d15s19;s18;s9;s22;d23;s24;d25;d22s26;s25;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H17BrN4O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.79805 |
Area: | 651.336 |
Solvation: | -7.48534 |
Coulombic: | -28.1865 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 481.366 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 7.78 |
LogP (Chemaxon): | 6.73 |
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 |
---|