1-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-4-(2,5-dimethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C28H24N4O2S — CID 16512892

About 1-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-4-(2,5-dimethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-4-(2,5-dimethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 16512892) has the molecular formula C28H24N4O2S and a molecular weight of 480.59 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-4-(2,5-dimethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

• Compound Name: 1-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-4-(2,5-dimethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• PubChem CID: 16512892
• Molecular Formula: C28H24N4O2S
• Molecular Weight: 480.59 g/mol
• Exact Mass: 480.16
• IUPAC Name: 1-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-4-(2,5-dimethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• SMILES: Cc1ccc(C)c(-n2c(=O)c3ccccc3n3c(SCC(=O)c4ccc5c(c4)CCC5)nnc23)c1
• InChI: InChI=1S/C28H24N4O2S/c1-17-10-11-18(2)24(14-17)31-26(34)22-8-3-4-9-23(22)32-27(31)29-30-28(32)35-16-25(33)21-13-12-19-6-5-7-20(19)15-21/h3-4,8-15H,5-7,16H2,1-2H3
• InChIKey: NUPNVKYRLNOPLN-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 69.26 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.59
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-4-(2,5-dimethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The IUPAC name of 1-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-4-(2,5-dimethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 16512892) is 1-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-4-(2,5-dimethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

What is the SMILES notation for 1-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-4-(2,5-dimethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The canonical SMILES for 1-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-4-(2,5-dimethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cc1ccc(C)c(-n2c(=O)c3ccccc3n3c(SCC(=O)c4ccc5c(c4)CCC5)nnc23)c1.

What is the InChIKey of 1-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-4-(2,5-dimethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The InChIKey is NUPNVKYRLNOPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O2S/c1-17-10-11-18(2)24(14-17)31-26(34)22-8-3-4-9-23(22)32-27(31)29-30-28(32)35-16-25(33)21-13-12-19-6-5-7-20(19)15-21/h3-4,8-15H,5-7,16H2,1-2H3.

What are the key properties of 1-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-4-(2,5-dimethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

1-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-4-(2,5-dimethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 480.59 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-4-(2,5-dimethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 16512892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).