Chemical ID: 4457055

CCOc1ccc(cc1)NC(=O)CSc2nnc(n2CC=C)c3ccc(cc3)[N+](=O)[O-]
Chemical ID:
4457055
Name [?]:
2-[[4-allyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)-acetamide
SMILES [?]:
CCOc1ccc(cc1)NC(=O)CSc2nnc(n2CC=C)c3ccc(cc3)[N+](=O)[O-]
InChi [?]:
None
InChi Info:
None

Chemical Details

Atom Count
Formula:C21H21N5O4S
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:7.41572
Area:688.035
Solvation:-9.78514
Coulombic:-52.8478
Bond Count [?]
All:33
Single:22
Double:11
Rotors:11
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:439.489
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:5.25
LogP (Chemaxon):4.08

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