1-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C26H26N4O3S — CID 41432599

About 1-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 41432599) has the molecular formula C26H26N4O3S and a molecular weight of 474.59 g/mol. Its IUPAC name is 1-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

• Compound Name: 1-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• PubChem CID: 41432599
• Molecular Formula: C26H26N4O3S
• Molecular Weight: 474.59 g/mol
• Exact Mass: 474.17
• IUPAC Name: 1-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• SMILES: CCCCCn1c(=O)c2ccccc2n2c(SCc3cc(=O)oc4c(C)c(C)ccc34)nnc12
• InChI: InChI=1S/C26H26N4O3S/c1-4-5-8-13-29-24(32)20-9-6-7-10-21(20)30-25(29)27-28-26(30)34-15-18-14-22(31)33-23-17(3)16(2)11-12-19(18)23/h6-7,9-12,14H,4-5,8,13,15H2,1-3H3
• InChIKey: ZDVZTYWXUMWLPZ-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 82.40 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.59
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The IUPAC name of 1-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 41432599) is 1-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

What is the SMILES notation for 1-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The canonical SMILES for 1-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCCCCn1c(=O)c2ccccc2n2c(SCc3cc(=O)oc4c(C)c(C)ccc34)nnc12.

What is the InChIKey of 1-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The InChIKey is ZDVZTYWXUMWLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3S/c1-4-5-8-13-29-24(32)20-9-6-7-10-21(20)30-25(29)27-28-26(30)34-15-18-14-22(31)33-23-17(3)16(2)11-12-19(18)23/h6-7,9-12,14H,4-5,8,13,15H2,1-3H3.

What are the key properties of 1-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

1-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 474.59 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 41432599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).