3-amino-7-benzylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

C11H9N5OS2 — CID 134120567

IUPAC3-amino-7-benzylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESNc1nnc2sc(SCc3ccccc3)nn2c1=O
InChIInChI=1S/C11H9N5OS2/c12-8-9(17)16-10(14-13-8)19-11(15-16)18-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,12,13)
InChIKeySCLISYZYXDMSQJ-UHFFFAOYSA-N
MW291.36 g/mol
LogP1.42
Rot. Bonds3

About 3-amino-7-benzylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

3-amino-7-benzylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 134120567) has the molecular formula C11H9N5OS2 and a molecular weight of 291.36 g/mol. Its IUPAC name is 3-amino-7-benzylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-amino-7-benzylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID134120567
Molecular FormulaC11H9N5OS2
Molecular Weight291.36 g/mol
Exact Mass291.02
IUPAC Name3-amino-7-benzylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESNc1nnc2sc(SCc3ccccc3)nn2c1=O
InChIInChI=1S/C11H9N5OS2/c12-8-9(17)16-10(14-13-8)19-11(15-16)18-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,12,13)
InChIKeySCLISYZYXDMSQJ-UHFFFAOYSA-N
XLogP1.42
TPSA86.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-amino-7-benzylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 3-amino-7-benzylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 134120567) is 3-amino-7-benzylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 3-amino-7-benzylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 3-amino-7-benzylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is Nc1nnc2sc(SCc3ccccc3)nn2c1=O.
What is the InChIKey of 3-amino-7-benzylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is SCLISYZYXDMSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5OS2/c12-8-9(17)16-10(14-13-8)19-11(15-16)18-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,12,13).
What are the key properties of 3-amino-7-benzylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
3-amino-7-benzylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 291.36 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7-benzylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 134120567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).