2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-4-(2-methylphenyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C27H25N5OS — CID 24650852

About 2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-4-(2-methylphenyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one

2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-4-(2-methylphenyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 24650852) has the molecular formula C27H25N5OS and a molecular weight of 467.60 g/mol. Its IUPAC name is 2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-4-(2-methylphenyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

• Compound Name: 2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-4-(2-methylphenyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• PubChem CID: 24650852
• Molecular Formula: C27H25N5OS
• Molecular Weight: 467.60 g/mol
• Exact Mass: 467.18
• IUPAC Name: 2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-4-(2-methylphenyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• SMILES: Cc1ccccc1-n1c(=O)c2ccccc2n2c(=S)n(CN(C)C3CCc4ccccc43)nc12
• InChI: InChI=1S/C27H25N5OS/c1-18-9-3-7-13-22(18)31-25(33)21-12-6-8-14-24(21)32-26(31)28-30(27(32)34)17-29(2)23-16-15-19-10-4-5-11-20(19)23/h3-14,23H,15-17H2,1-2H3
• InChIKey: NYLPCMVALLBZDU-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 47.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.60
LogP ≤ 5	5.05
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 2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-4-(2-methylphenyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The IUPAC name of 2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-4-(2-methylphenyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 24650852) is 2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-4-(2-methylphenyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

What is the SMILES notation for 2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-4-(2-methylphenyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The canonical SMILES for 2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-4-(2-methylphenyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cc1ccccc1-n1c(=O)c2ccccc2n2c(=S)n(CN(C)C3CCc4ccccc43)nc12.

What is the InChIKey of 2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-4-(2-methylphenyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The InChIKey is NYLPCMVALLBZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5OS/c1-18-9-3-7-13-22(18)31-25(33)21-12-6-8-14-24(21)32-26(31)28-30(27(32)34)17-29(2)23-16-15-19-10-4-5-11-20(19)23/h3-14,23H,15-17H2,1-2H3.

What are the key properties of 2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-4-(2-methylphenyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-4-(2-methylphenyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 467.60 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-4-(2-methylphenyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 24650852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).