Chemical ID: 4114444

COc1cccc2c1oc(c2)c3nnc(n3CC=C)SCc4ccc(cc4)Br
Chemical ID:
4114444
Name [?]:
4-allyl-3-[(4-bromophenyl)methylsulfanyl]-5-(7-methoxybenzofuran-2-yl)-1,2,4-triazole
SMILES [?]:
COc1cccc2c1oc(c2)c3nnc(n3CC=C)SCc4ccc(cc4)Br
InChi [?]:
None
InChi Info:
None

Chemical Details

Atom Count
Formula:C21H18BrN3O2S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:12.1155
Area:628.862
Solvation:-3.606
Coulombic:-32.7151
Bond Count [?]
All:31
Single:21
Double:10
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:456.357
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:6.89
LogP (Chemaxon):5.83

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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