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

C11H10N6OS — CID 102263245

IUPAC3-benzyl-7-hydrazinyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESNNc1nn2c(=O)c(Cc3ccccc3)nnc2s1
InChIInChI=1S/C11H10N6OS/c12-13-10-16-17-9(18)8(14-15-11(17)19-10)6-7-4-2-1-3-5-7/h1-5H,6,12H2,(H,13,16)
InChIKeyPVDIELGDBHEAKR-UHFFFAOYSA-N
MW274.31 g/mol
LogP0.42
Rot. Bonds3

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

3-benzyl-7-hydrazinyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 102263245) has the molecular formula C11H10N6OS and a molecular weight of 274.31 g/mol. Its IUPAC name is 3-benzyl-7-hydrazinyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-benzyl-7-hydrazinyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID102263245
Molecular FormulaC11H10N6OS
Molecular Weight274.31 g/mol
Exact Mass274.06
IUPAC Name3-benzyl-7-hydrazinyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESNNc1nn2c(=O)c(Cc3ccccc3)nnc2s1
InChIInChI=1S/C11H10N6OS/c12-13-10-16-17-9(18)8(14-15-11(17)19-10)6-7-4-2-1-3-5-7/h1-5H,6,12H2,(H,13,16)
InChIKeyPVDIELGDBHEAKR-UHFFFAOYSA-N
XLogP0.42
TPSA98.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-hydrazinyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 3-benzyl-7-hydrazinyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 102263245) is 3-benzyl-7-hydrazinyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 3-benzyl-7-hydrazinyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 3-benzyl-7-hydrazinyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is NNc1nn2c(=O)c(Cc3ccccc3)nnc2s1.
What is the InChIKey of 3-benzyl-7-hydrazinyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is PVDIELGDBHEAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N6OS/c12-13-10-16-17-9(18)8(14-15-11(17)19-10)6-7-4-2-1-3-5-7/h1-5H,6,12H2,(H,13,16).
What are the key properties of 3-benzyl-7-hydrazinyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
3-benzyl-7-hydrazinyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 274.31 g/mol, XLogP of 0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-hydrazinyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 102263245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).