2-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]-4-(3-methylbutyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C22H31N5O3S2 — CID 42933844

About 2-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]-4-(3-methylbutyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one

2-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]-4-(3-methylbutyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 42933844) has the molecular formula C22H31N5O3S2 and a molecular weight of 477.66 g/mol. Its IUPAC name is 2-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]-4-(3-methylbutyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

• Compound Name: 2-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]-4-(3-methylbutyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• PubChem CID: 42933844
• Molecular Formula: C22H31N5O3S2
• Molecular Weight: 477.66 g/mol
• Exact Mass: 477.19
• IUPAC Name: 2-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]-4-(3-methylbutyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• SMILES: CCCN(Cn1nc2n(CCC(C)C)c(=O)c3ccccc3n2c1=S)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C22H31N5O3S2/c1-4-11-24(17-10-13-32(29,30)14-17)15-26-22(31)27-19-8-6-5-7-18(19)20(28)25(21(27)23-26)12-9-16(2)3/h5-8,16-17H,4,9-15H2,1-3H3
• InChIKey: SITITBAQPFJHGG-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 81.61 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.66
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]-4-(3-methylbutyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The IUPAC name of 2-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]-4-(3-methylbutyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 42933844) is 2-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]-4-(3-methylbutyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

What is the SMILES notation for 2-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]-4-(3-methylbutyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The canonical SMILES for 2-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]-4-(3-methylbutyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCCN(Cn1nc2n(CCC(C)C)c(=O)c3ccccc3n2c1=S)C1CCS(=O)(=O)C1.

What is the InChIKey of 2-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]-4-(3-methylbutyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The InChIKey is SITITBAQPFJHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3S2/c1-4-11-24(17-10-13-32(29,30)14-17)15-26-22(31)27-19-8-6-5-7-18(19)20(28)25(21(27)23-26)12-9-16(2)3/h5-8,16-17H,4,9-15H2,1-3H3.

What are the key properties of 2-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]-4-(3-methylbutyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

2-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]-4-(3-methylbutyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 477.66 g/mol, XLogP of 3.08, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]-4-(3-methylbutyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 42933844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).