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

C7H12N4OS — CID 13424984

IUPAC4-amino-6-butan-2-yl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCCC(C)c1n[nH]c(=S)n(N)c1=O
InChIInChI=1S/C7H12N4OS/c1-3-4(2)5-6(12)11(8)7(13)10-9-5/h4H,3,8H2,1-2H3,(H,10,13)
InChIKeyVWTHEQJVMAGYBP-UHFFFAOYSA-N
MW200.27 g/mol
LogP0.53
Rot. Bonds2

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

4-amino-6-butan-2-yl-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 13424984) has the molecular formula C7H12N4OS and a molecular weight of 200.27 g/mol. Its IUPAC name is 4-amino-6-butan-2-yl-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-6-butan-2-yl-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID13424984
Molecular FormulaC7H12N4OS
Molecular Weight200.27 g/mol
Exact Mass200.07
IUPAC Name4-amino-6-butan-2-yl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCCC(C)c1n[nH]c(=S)n(N)c1=O
InChIInChI=1S/C7H12N4OS/c1-3-4(2)5-6(12)11(8)7(13)10-9-5/h4H,3,8H2,1-2H3,(H,10,13)
InChIKeyVWTHEQJVMAGYBP-UHFFFAOYSA-N
XLogP0.53
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.27
LogP ≤ 50.53
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-butan-2-yl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-6-butan-2-yl-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 13424984) is 4-amino-6-butan-2-yl-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-6-butan-2-yl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-6-butan-2-yl-3-sulfanylidene-2H-1,2,4-triazin-5-one is CCC(C)c1n[nH]c(=S)n(N)c1=O.
What is the InChIKey of 4-amino-6-butan-2-yl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is VWTHEQJVMAGYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4OS/c1-3-4(2)5-6(12)11(8)7(13)10-9-5/h4H,3,8H2,1-2H3,(H,10,13).
What are the key properties of 4-amino-6-butan-2-yl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
4-amino-6-butan-2-yl-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 200.27 g/mol, XLogP of 0.53, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-butan-2-yl-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 13424984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).