4-[(2-methoxyphenyl)methyl]-1-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C23H19N5O3S — CID 112786174

About 4-[(2-methoxyphenyl)methyl]-1-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-[(2-methoxyphenyl)methyl]-1-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 112786174) has the molecular formula C23H19N5O3S and a molecular weight of 445.50 g/mol. Its IUPAC name is 4-[(2-methoxyphenyl)methyl]-1-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

• Compound Name: 4-[(2-methoxyphenyl)methyl]-1-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• PubChem CID: 112786174
• Molecular Formula: C23H19N5O3S
• Molecular Weight: 445.50 g/mol
• Exact Mass: 445.12
• IUPAC Name: 4-[(2-methoxyphenyl)methyl]-1-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• SMILES: COc1ccccc1Cn1c(=O)c2ccccc2n2c(SCC(=O)c3ccc[nH]3)nnc12
• InChI: InChI=1S/C23H19N5O3S/c1-31-20-11-5-2-7-15(20)13-27-21(30)16-8-3-4-10-18(16)28-22(27)25-26-23(28)32-14-19(29)17-9-6-12-24-17/h2-12,24H,13-14H2,1H3
• InChIKey: ZBPMZVCJMKHPHA-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 94.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.50
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methoxyphenyl)methyl]-1-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The IUPAC name of 4-[(2-methoxyphenyl)methyl]-1-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 112786174) is 4-[(2-methoxyphenyl)methyl]-1-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

What is the SMILES notation for 4-[(2-methoxyphenyl)methyl]-1-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The canonical SMILES for 4-[(2-methoxyphenyl)methyl]-1-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is COc1ccccc1Cn1c(=O)c2ccccc2n2c(SCC(=O)c3ccc[nH]3)nnc12.

What is the InChIKey of 4-[(2-methoxyphenyl)methyl]-1-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The InChIKey is ZBPMZVCJMKHPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O3S/c1-31-20-11-5-2-7-15(20)13-27-21(30)16-8-3-4-10-18(16)28-22(27)25-26-23(28)32-14-19(29)17-9-6-12-24-17/h2-12,24H,13-14H2,1H3.

What are the key properties of 4-[(2-methoxyphenyl)methyl]-1-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

4-[(2-methoxyphenyl)methyl]-1-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 445.50 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-methoxyphenyl)methyl]-1-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 112786174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).