Chemical ID: 4494245

CC(Cc1nnc(n1c2ccccc2)SCC(=O)c3ccc(cc3)[N+](=O)[O-])O
Chemical ID:
4494245
Name [?]:
2-[[5-(2-hydroxypropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)-ethanone
SMILES [?]:
CC(Cc1nnc(n1c2ccccc2)SCC(=O)c3ccc(cc3)[N+](=O)[O-])O
InChi [?]:
None
InChi Info:
None

Chemical Details

Atom Count
Formula:C19H18N4O4S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:5.4441
Area:615.846
Solvation:-9.95205
Coulombic:-47.3875
Bond Count [?]
All:30
Single:20
Double:10
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:398.437
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.32
LogP (Chemaxon):2.67

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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