1-[2-(9H-fluoren-3-yl)-2-oxoethyl]sulfanyl-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C28H24N4O3S — CID 41432307

About 1-[2-(9H-fluoren-3-yl)-2-oxoethyl]sulfanyl-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[2-(9H-fluoren-3-yl)-2-oxoethyl]sulfanyl-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 41432307) has the molecular formula C28H24N4O3S and a molecular weight of 496.59 g/mol. Its IUPAC name is 1-[2-(9H-fluoren-3-yl)-2-oxoethyl]sulfanyl-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

• Compound Name: 1-[2-(9H-fluoren-3-yl)-2-oxoethyl]sulfanyl-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• PubChem CID: 41432307
• Molecular Formula: C28H24N4O3S
• Molecular Weight: 496.59 g/mol
• Exact Mass: 496.16
• IUPAC Name: 1-[2-(9H-fluoren-3-yl)-2-oxoethyl]sulfanyl-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• SMILES: COCCCn1c(=O)c2ccccc2n2c(SCC(=O)c3ccc4c(c3)-c3ccccc3C4)nnc12
• InChI: InChI=1S/C28H24N4O3S/c1-35-14-6-13-31-26(34)22-9-4-5-10-24(22)32-27(31)29-30-28(32)36-17-25(33)20-12-11-19-15-18-7-2-3-8-21(18)23(19)16-20/h2-5,7-12,16H,6,13-15,17H2,1H3
• InChIKey: ULVFIPDFUASVKG-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 78.49 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.59
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(9H-fluoren-3-yl)-2-oxoethyl]sulfanyl-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The IUPAC name of 1-[2-(9H-fluoren-3-yl)-2-oxoethyl]sulfanyl-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 41432307) is 1-[2-(9H-fluoren-3-yl)-2-oxoethyl]sulfanyl-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

What is the SMILES notation for 1-[2-(9H-fluoren-3-yl)-2-oxoethyl]sulfanyl-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The canonical SMILES for 1-[2-(9H-fluoren-3-yl)-2-oxoethyl]sulfanyl-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is COCCCn1c(=O)c2ccccc2n2c(SCC(=O)c3ccc4c(c3)-c3ccccc3C4)nnc12.

What is the InChIKey of 1-[2-(9H-fluoren-3-yl)-2-oxoethyl]sulfanyl-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The InChIKey is ULVFIPDFUASVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O3S/c1-35-14-6-13-31-26(34)22-9-4-5-10-24(22)32-27(31)29-30-28(32)36-17-25(33)20-12-11-19-15-18-7-2-3-8-21(18)23(19)16-20/h2-5,7-12,16H,6,13-15,17H2,1H3.

What are the key properties of 1-[2-(9H-fluoren-3-yl)-2-oxoethyl]sulfanyl-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

1-[2-(9H-fluoren-3-yl)-2-oxoethyl]sulfanyl-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 496.59 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(9H-fluoren-3-yl)-2-oxoethyl]sulfanyl-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 41432307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).