3-benzyl-7-[5-(2,4-dichlorophenyl)furan-2-yl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

C21H12Cl2N4O2S — CID 11102491

IUPAC3-benzyl-7-[5-(2,4-dichlorophenyl)furan-2-yl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESO=c1c(Cc2ccccc2)nnc2sc(-c3ccc(-c4ccc(Cl)cc4Cl)o3)nn12
InChIInChI=1S/C21H12Cl2N4O2S/c22-13-6-7-14(15(23)11-13)17-8-9-18(29-17)19-26-27-20(28)16(24-25-21(27)30-19)10-12-4-2-1-3-5-12/h1-9,11H,10H2
InChIKeyWUBYLHALACBNIB-UHFFFAOYSA-N
MW455.33 g/mol
LogP5.37
Rot. Bonds4

About 3-benzyl-7-[5-(2,4-dichlorophenyl)furan-2-yl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

3-benzyl-7-[5-(2,4-dichlorophenyl)furan-2-yl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 11102491) has the molecular formula C21H12Cl2N4O2S and a molecular weight of 455.33 g/mol. Its IUPAC name is 3-benzyl-7-[5-(2,4-dichlorophenyl)furan-2-yl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-benzyl-7-[5-(2,4-dichlorophenyl)furan-2-yl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID11102491
Molecular FormulaC21H12Cl2N4O2S
Molecular Weight455.33 g/mol
Exact Mass454.01
IUPAC Name3-benzyl-7-[5-(2,4-dichlorophenyl)furan-2-yl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESO=c1c(Cc2ccccc2)nnc2sc(-c3ccc(-c4ccc(Cl)cc4Cl)o3)nn12
InChIInChI=1S/C21H12Cl2N4O2S/c22-13-6-7-14(15(23)11-13)17-8-9-18(29-17)19-26-27-20(28)16(24-25-21(27)30-19)10-12-4-2-1-3-5-12/h1-9,11H,10H2
InChIKeyWUBYLHALACBNIB-UHFFFAOYSA-N
XLogP5.37
TPSA73.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.33
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-benzyl-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554619
3-benzhydryl-6-[2-[5-(2,4-dichlorophenyl)furan-2-yl]quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 18871290
6-(2,4-dichlorophenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 929606
6-[5-(4-chlorophenyl)furan-2-yl]-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 4840957
3-(3-benzyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)propanoic acid
CID 82554751
3-[3-(2,4-dichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-5-phenyl-1,2-oxazole
CID 42581500
2-[5-(2,4-dichlorophenyl)furan-2-yl]-1,3-benzothiazole
CID 16649177
5-(2,4-dichlorophenyl)-N-[[2-methyl-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 17314437
3-[(4-chlorophenyl)methyl]-7-(2-oxopropylsulfanyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 7520069
3-benzyl-7-butylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 46262336
6-(2,4-dichlorophenyl)-3-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 663393
3-benzyl-7-[(4-bromoanilino)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 102317693

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-[5-(2,4-dichlorophenyl)furan-2-yl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 3-benzyl-7-[5-(2,4-dichlorophenyl)furan-2-yl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 11102491) is 3-benzyl-7-[5-(2,4-dichlorophenyl)furan-2-yl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 3-benzyl-7-[5-(2,4-dichlorophenyl)furan-2-yl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 3-benzyl-7-[5-(2,4-dichlorophenyl)furan-2-yl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is O=c1c(Cc2ccccc2)nnc2sc(-c3ccc(-c4ccc(Cl)cc4Cl)o3)nn12.
What is the InChIKey of 3-benzyl-7-[5-(2,4-dichlorophenyl)furan-2-yl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is WUBYLHALACBNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2N4O2S/c22-13-6-7-14(15(23)11-13)17-8-9-18(29-17)19-26-27-20(28)16(24-25-21(27)30-19)10-12-4-2-1-3-5-12/h1-9,11H,10H2.
What are the key properties of 3-benzyl-7-[5-(2,4-dichlorophenyl)furan-2-yl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
3-benzyl-7-[5-(2,4-dichlorophenyl)furan-2-yl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 455.33 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-[5-(2,4-dichlorophenyl)furan-2-yl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 11102491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).