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

C20H21N7O3S2 — CID 55627021

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

4-methyl-2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 55627021) has the molecular formula C20H21N7O3S2 and a molecular weight of 471.57 g/mol. Its IUPAC name is 4-methyl-2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

• Compound Name: 4-methyl-2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• PubChem CID: 55627021
• Molecular Formula: C20H21N7O3S2
• Molecular Weight: 471.57 g/mol
• Exact Mass: 471.11
• IUPAC Name: 4-methyl-2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• SMILES: Cn1c(=O)c2ccccc2n2c(=S)n(CN3CCN(S(=O)(=O)c4cccnc4)CC3)nc12
• InChI: InChI=1S/C20H21N7O3S2/c1-23-18(28)16-6-2-3-7-17(16)27-19(23)22-26(20(27)31)14-24-9-11-25(12-10-24)32(29,30)15-5-4-8-21-13-15/h2-8,13H,9-12,14H2,1H3
• InChIKey: SHXCZDXCTMRBSY-UHFFFAOYSA-N
• XLogP: 1.08
• TPSA: 97.74 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.57
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-methyl-2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 55627021) is 4-methyl-2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

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

The canonical SMILES for 4-methyl-2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cn1c(=O)c2ccccc2n2c(=S)n(CN3CCN(S(=O)(=O)c4cccnc4)CC3)nc12.

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

The InChIKey is SHXCZDXCTMRBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O3S2/c1-23-18(28)16-6-2-3-7-17(16)27-19(23)22-26(20(27)31)14-24-9-11-25(12-10-24)32(29,30)15-5-4-8-21-13-15/h2-8,13H,9-12,14H2,1H3.

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

4-methyl-2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 471.57 g/mol, XLogP of 1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 55627021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).