(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate

C22H21N5O5S — CID 43040441

About (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate

(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate (PubChem CID 43040441) has the molecular formula C22H21N5O5S and a molecular weight of 467.51 g/mol. Its IUPAC name is (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate.

Molecular Properties

• Compound Name: (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
• PubChem CID: 43040441
• Molecular Formula: C22H21N5O5S
• Molecular Weight: 467.51 g/mol
• Exact Mass: 467.13
• IUPAC Name: (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
• SMILES: CC1Cc2cc(C(=O)OCc3nnc4n(C)c(=O)c5ccccc5n34)ccc2N1S(C)(=O)=O
• InChI: InChI=1S/C22H21N5O5S/c1-13-10-15-11-14(8-9-17(15)27(13)33(3,30)31)21(29)32-12-19-23-24-22-25(2)20(28)16-6-4-5-7-18(16)26(19)22/h4-9,11,13H,10,12H2,1-3H3
• InChIKey: KLHCBVWUFYGTCP-UHFFFAOYSA-N
• XLogP: 1.65
• TPSA: 115.87 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.51
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?

The IUPAC name of (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate (CID 43040441) is (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate.

What is the SMILES notation for (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?

The canonical SMILES for (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate is CC1Cc2cc(C(=O)OCc3nnc4n(C)c(=O)c5ccccc5n34)ccc2N1S(C)(=O)=O.

What is the InChIKey of (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?

The InChIKey is KLHCBVWUFYGTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O5S/c1-13-10-15-11-14(8-9-17(15)27(13)33(3,30)31)21(29)32-12-19-23-24-22-25(2)20(28)16-6-4-5-7-18(16)26(19)22/h4-9,11,13H,10,12H2,1-3H3.

What are the key properties of (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?

(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate has a molecular weight of 467.51 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate is sourced from PubChem (CID 43040441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).