Chemical ID: 4498065

Cn1c(nnc1SCC(=O)c2ccc(cc2)[N+](=O)[O-])c3cccnc3
Chemical ID:
4498065
Name [?]:
2-[[4-methyl-5-(3-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)-ethanone
SMILES [?]:
Cn1c(nnc1SCC(=O)c2ccc(cc2)[N+](=O)[O-])c3cccnc3
InChi [?]:
None
InChi Info:
None

Chemical Details

Atom Count
Formula:C16H13N5O3S
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:4.85144
Area:563.393
Solvation:-9.2334
Coulombic:-35.5461
Bond Count [?]
All:27
Single:17
Double:10
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:355.372
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:3.63
LogP (Chemaxon):1.92

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