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

C25H29ClN6OS — CID 42911325

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

4-butyl-2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 42911325) has the molecular formula C25H29ClN6OS and a molecular weight of 497.07 g/mol. Its IUPAC name is 4-butyl-2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

• Compound Name: 4-butyl-2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• PubChem CID: 42911325
• Molecular Formula: C25H29ClN6OS
• Molecular Weight: 497.07 g/mol
• Exact Mass: 496.18
• IUPAC Name: 4-butyl-2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• SMILES: CCCCn1c(=O)c2ccccc2n2c(=S)n(CN3CCN(Cc4ccc(Cl)cc4)CC3)nc12
• InChI: InChI=1S/C25H29ClN6OS/c1-2-3-12-30-23(33)21-6-4-5-7-22(21)32-24(30)27-31(25(32)34)18-29-15-13-28(14-16-29)17-19-8-10-20(26)11-9-19/h4-11H,2-3,12-18H2,1H3
• InChIKey: LIHJMPPBVJGFSL-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 50.71 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.07
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The IUPAC name of 4-butyl-2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 42911325) is 4-butyl-2-[[4-[(4-chlorophenyl)methyl]piperazin-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-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The canonical SMILES for 4-butyl-2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCCCn1c(=O)c2ccccc2n2c(=S)n(CN3CCN(Cc4ccc(Cl)cc4)CC3)nc12.

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

The InChIKey is LIHJMPPBVJGFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN6OS/c1-2-3-12-30-23(33)21-6-4-5-7-22(21)32-24(30)27-31(25(32)34)18-29-15-13-28(14-16-29)17-19-8-10-20(26)11-9-19/h4-11H,2-3,12-18H2,1H3.

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

4-butyl-2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 497.07 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 42911325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).