6-(5-methylfuran-2-yl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

About 6-(5-methylfuran-2-yl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

6-(5-methylfuran-2-yl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 136940045) has the molecular formula C19H19N4O3S+ and a molecular weight of 383.45 g/mol. Its IUPAC name is 6-(5-methylfuran-2-yl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

Molecular Properties

Compound Name	6-(5-methylfuran-2-yl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
PubChem CID	136940045
Molecular Formula	C19H19N4O3S+
Molecular Weight	383.45 g/mol
Exact Mass	383.12
IUPAC Name	6-(5-methylfuran-2-yl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILES	CCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2C1c1ccc(C)o1
InChI	InChI=1S/C19H18N4O3S/c1-4-15(24)22-13-8-6-5-7-12(13)16-17(25)20-19(27-3)21-23(16)18(22)14-10-9-11(2)26-14/h5-10,18H,4H2,1-3H3/p+1
InChIKey	FHVRVKGUJCVGCX-UHFFFAOYSA-O
XLogP	2.65
TPSA	83.08 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	3
Heavy Atoms	27
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.45
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-(5-methylfuran-2-yl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

The IUPAC name of 6-(5-methylfuran-2-yl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (CID 136940045) is 6-(5-methylfuran-2-yl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

What is the SMILES notation for 6-(5-methylfuran-2-yl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

The canonical SMILES for 6-(5-methylfuran-2-yl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is CCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2C1c1ccc(C)o1.

What is the InChIKey of 6-(5-methylfuran-2-yl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

The InChIKey is FHVRVKGUJCVGCX-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H18N4O3S/c1-4-15(24)22-13-8-6-5-7-12(13)16-17(25)20-19(27-3)21-23(16)18(22)14-10-9-11(2)26-14/h5-10,18H,4H2,1-3H3/p+1.

What are the key properties of 6-(5-methylfuran-2-yl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

6-(5-methylfuran-2-yl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 383.45 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-methylfuran-2-yl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 136940045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).