8-amino-3-methyl-1-propyl-6-sulfanylidenepyrimido[1,6-b][1,2,4]triazin-2-one

C10H13N5OS — CID 3088766

IUPAC8-amino-3-methyl-1-propyl-6-sulfanylidenepyrimido[1,6-b][1,2,4]triazin-2-one
SMILESCCCn1c(=O)c(C)nn2c(=S)nc(N)cc12
InChIInChI=1S/C10H13N5OS/c1-3-4-14-8-5-7(11)12-10(17)15(8)13-6(2)9(14)16/h5H,3-4H2,1-2H3,(H2,11,12,17)
InChIKeyNHPXXGIXUASUCT-UHFFFAOYSA-N
MW251.31 g/mol
LogP0.92
Rot. Bonds2

About 8-amino-3-methyl-1-propyl-6-sulfanylidenepyrimido[1,6-b][1,2,4]triazin-2-one

8-amino-3-methyl-1-propyl-6-sulfanylidenepyrimido[1,6-b][1,2,4]triazin-2-one (PubChem CID 3088766) has the molecular formula C10H13N5OS and a molecular weight of 251.31 g/mol. Its IUPAC name is 8-amino-3-methyl-1-propyl-6-sulfanylidenepyrimido[1,6-b][1,2,4]triazin-2-one.

Molecular Properties

Compound Name8-amino-3-methyl-1-propyl-6-sulfanylidenepyrimido[1,6-b][1,2,4]triazin-2-one
PubChem CID3088766
Molecular FormulaC10H13N5OS
Molecular Weight251.31 g/mol
Exact Mass251.08
IUPAC Name8-amino-3-methyl-1-propyl-6-sulfanylidenepyrimido[1,6-b][1,2,4]triazin-2-one
SMILESCCCn1c(=O)c(C)nn2c(=S)nc(N)cc12
InChIInChI=1S/C10H13N5OS/c1-3-4-14-8-5-7(11)12-10(17)15(8)13-6(2)9(14)16/h5H,3-4H2,1-2H3,(H2,11,12,17)
InChIKeyNHPXXGIXUASUCT-UHFFFAOYSA-N
XLogP0.92
TPSA78.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 8-amino-3-methyl-1-propyl-6-sulfanylidenepyrimido[1,6-b][1,2,4]triazin-2-one?
The IUPAC name of 8-amino-3-methyl-1-propyl-6-sulfanylidenepyrimido[1,6-b][1,2,4]triazin-2-one (CID 3088766) is 8-amino-3-methyl-1-propyl-6-sulfanylidenepyrimido[1,6-b][1,2,4]triazin-2-one.
What is the SMILES notation for 8-amino-3-methyl-1-propyl-6-sulfanylidenepyrimido[1,6-b][1,2,4]triazin-2-one?
The canonical SMILES for 8-amino-3-methyl-1-propyl-6-sulfanylidenepyrimido[1,6-b][1,2,4]triazin-2-one is CCCn1c(=O)c(C)nn2c(=S)nc(N)cc12.
What is the InChIKey of 8-amino-3-methyl-1-propyl-6-sulfanylidenepyrimido[1,6-b][1,2,4]triazin-2-one?
The InChIKey is NHPXXGIXUASUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5OS/c1-3-4-14-8-5-7(11)12-10(17)15(8)13-6(2)9(14)16/h5H,3-4H2,1-2H3,(H2,11,12,17).
What are the key properties of 8-amino-3-methyl-1-propyl-6-sulfanylidenepyrimido[1,6-b][1,2,4]triazin-2-one?
8-amino-3-methyl-1-propyl-6-sulfanylidenepyrimido[1,6-b][1,2,4]triazin-2-one has a molecular weight of 251.31 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-3-methyl-1-propyl-6-sulfanylidenepyrimido[1,6-b][1,2,4]triazin-2-one is sourced from PubChem (CID 3088766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).