4-amino-6-cyclobutyl-3-sulfanylidene-2H-1,2,4-triazin-5-one

C7H10N4OS — CID 13392743

IUPAC4-amino-6-cyclobutyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESNn1c(=S)[nH]nc(C2CCC2)c1=O
InChIInChI=1S/C7H10N4OS/c8-11-6(12)5(4-2-1-3-4)9-10-7(11)13/h4H,1-3,8H2,(H,10,13)
InChIKeyXFFIBOXXHFFXHX-UHFFFAOYSA-N
MW198.25 g/mol
LogP0.28
Rot. Bonds1

About 4-amino-6-cyclobutyl-3-sulfanylidene-2H-1,2,4-triazin-5-one

4-amino-6-cyclobutyl-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 13392743) has the molecular formula C7H10N4OS and a molecular weight of 198.25 g/mol. Its IUPAC name is 4-amino-6-cyclobutyl-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-6-cyclobutyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID13392743
Molecular FormulaC7H10N4OS
Molecular Weight198.25 g/mol
Exact Mass198.06
IUPAC Name4-amino-6-cyclobutyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESNn1c(=S)[nH]nc(C2CCC2)c1=O
InChIInChI=1S/C7H10N4OS/c8-11-6(12)5(4-2-1-3-4)9-10-7(11)13/h4H,1-3,8H2,(H,10,13)
InChIKeyXFFIBOXXHFFXHX-UHFFFAOYSA-N
XLogP0.28
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.25
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-cyclobutyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-6-cyclobutyl-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 13392743) is 4-amino-6-cyclobutyl-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-6-cyclobutyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-6-cyclobutyl-3-sulfanylidene-2H-1,2,4-triazin-5-one is Nn1c(=S)[nH]nc(C2CCC2)c1=O.
What is the InChIKey of 4-amino-6-cyclobutyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is XFFIBOXXHFFXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4OS/c8-11-6(12)5(4-2-1-3-4)9-10-7(11)13/h4H,1-3,8H2,(H,10,13).
What are the key properties of 4-amino-6-cyclobutyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
4-amino-6-cyclobutyl-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 198.25 g/mol, XLogP of 0.28, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-cyclobutyl-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 13392743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).