3-benzyl-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

C11H7ClN4OS — CID 82554619

IUPAC3-benzyl-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESO=c1c(Cc2ccccc2)nnc2sc(Cl)nn12
InChIInChI=1S/C11H7ClN4OS/c12-10-15-16-9(17)8(13-14-11(16)18-10)6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyGSSSOICUZQYOAE-UHFFFAOYSA-N
MW278.72 g/mol
LogP1.79
Rot. Bonds2

About 3-benzyl-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

3-benzyl-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 82554619) has the molecular formula C11H7ClN4OS and a molecular weight of 278.72 g/mol. Its IUPAC name is 3-benzyl-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-benzyl-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID82554619
Molecular FormulaC11H7ClN4OS
Molecular Weight278.72 g/mol
Exact Mass278.00
IUPAC Name3-benzyl-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESO=c1c(Cc2ccccc2)nnc2sc(Cl)nn12
InChIInChI=1S/C11H7ClN4OS/c12-10-15-16-9(17)8(13-14-11(16)18-10)6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyGSSSOICUZQYOAE-UHFFFAOYSA-N
XLogP1.79
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.72
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-benzyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)propanoic acid
CID 82554751
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
3-benzyl-7-butylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 46262336
3-benzyl-7-[(4-bromoanilino)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 102317693
3-benzyl-7-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 7519960
7-amino-3-[(2-aminophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554677
3-[(4-chlorophenyl)methyl]-7-(2-oxopropylsulfanyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 7520069
2-[(3-benzyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 45135768
3-[(4-ethoxyphenyl)methyl]-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554635
7-(3-aminopropyl)-3-[(4-methylphenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554831
6-benzyl-2-[(4-chlorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 1388706
(2Z)-2-benzylidene-6-[(4-chlorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 6017214

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 3-benzyl-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 82554619) is 3-benzyl-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 3-benzyl-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 3-benzyl-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is O=c1c(Cc2ccccc2)nnc2sc(Cl)nn12.
What is the InChIKey of 3-benzyl-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is GSSSOICUZQYOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN4OS/c12-10-15-16-9(17)8(13-14-11(16)18-10)6-7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of 3-benzyl-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
3-benzyl-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 278.72 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 82554619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).