Chemical ID: 4457651

CCc1ccc(cc1)OC(C)c2nnc(n2C)SCC(=O)Nc3ccc(c(c3)C)Br
Chemical ID:
4457651
Name [?]:
N-(4-bromo-3-methyl-phenyl)-2-[[5-[1-(4-ethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
CCc1ccc(cc1)OC(C)c2nnc(n2C)SCC(=O)Nc3ccc(c(c3)C)Br
InChi [?]:
None
InChi Info:
None

Chemical Details

Atom Count
Formula:C22H25BrN4O2S
All Atoms:30
Heavy Atoms:30
Chiral Atoms:1
ZAP Information [?]
Total:13.2804
Area:697.386
Solvation:-4.15423
Coulombic:-41.5173
Bond Count [?]
All:32
Single:23
Double:9
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:489.43
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:6.66
LogP (Chemaxon):5.45

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue