4-butyl-2-[(4-methylpiperidin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C20H27N5OS — CID 42886027

About 4-butyl-2-[(4-methylpiperidin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-butyl-2-[(4-methylpiperidin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 42886027) has the molecular formula C20H27N5OS and a molecular weight of 385.54 g/mol. Its IUPAC name is 4-butyl-2-[(4-methylpiperidin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

• Compound Name: 4-butyl-2-[(4-methylpiperidin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• PubChem CID: 42886027
• Molecular Formula: C20H27N5OS
• Molecular Weight: 385.54 g/mol
• Exact Mass: 385.19
• IUPAC Name: 4-butyl-2-[(4-methylpiperidin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• SMILES: CCCCn1c(=O)c2ccccc2n2c(=S)n(CN3CCC(C)CC3)nc12
• InChI: InChI=1S/C20H27N5OS/c1-3-4-11-23-18(26)16-7-5-6-8-17(16)25-19(23)21-24(20(25)27)14-22-12-9-15(2)10-13-22/h5-8,15H,3-4,9-14H2,1-2H3
• InChIKey: UVHWJDRBVQXUIP-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 47.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.54
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-butyl-2-[(4-methylpiperidin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 42886027) is 4-butyl-2-[(4-methylpiperidin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

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

The canonical SMILES for 4-butyl-2-[(4-methylpiperidin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCCCn1c(=O)c2ccccc2n2c(=S)n(CN3CCC(C)CC3)nc12.

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

The InChIKey is UVHWJDRBVQXUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5OS/c1-3-4-11-23-18(26)16-7-5-6-8-17(16)25-19(23)21-24(20(25)27)14-22-12-9-15(2)10-13-22/h5-8,15H,3-4,9-14H2,1-2H3.

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

4-butyl-2-[(4-methylpiperidin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 385.54 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-2-[(4-methylpiperidin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 42886027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).