ChemDB: Chemical Search
Download
Chemical ID: 4481133
Chemical ID:
4481133
Name [?]:
2-[[4-allyl-5-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)-ethanone
SMILES [?]:
Cc1ccc(cc1)c2nnc(n2CC=C)SCC(=O)c3ccc(cc3)Br
InChi [?]:
InChI=1/C20H18BrN3OS/c1-3-12-24-19(16-6-4-14(2)5-7-16)22-23-20(24)26-13-18(25)15-8-10-17(21)11-9-15/h3-11H,1,12-13H2,2H3
InChi Info:
AuxInfo=1/0/N:15,1,14,3,7,4,6,21,25,22,24,13,17,2,20,5,23,18,8,11,26,9,10,12,19,16/E:(4,5)(6,7)(8,9)(10,11)/rA:26nCCCCCCCCNNCNCCCSCCOCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;d10;s8s11;s12;s13;d14;s11;s16;s17;d18;s18;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18BrN3OS |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.5335 |
Area: | 607.326 |
Solvation: | -2.64965 |
Coulombic: | -24.4398 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 428.347 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 6.97 |
LogP (Chemaxon): | 5.28 |
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 |
---|