2-butylsulfanyl-9-(3-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C26H28N4O2S — CID 135693963

About 2-butylsulfanyl-9-(3-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

2-butylsulfanyl-9-(3-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135693963) has the molecular formula C26H28N4O2S and a molecular weight of 460.60 g/mol. Its IUPAC name is 2-butylsulfanyl-9-(3-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: 2-butylsulfanyl-9-(3-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135693963
• Molecular Formula: C26H28N4O2S
• Molecular Weight: 460.60 g/mol
• Exact Mass: 460.19
• IUPAC Name: 2-butylsulfanyl-9-(3-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: CCCCSc1nc2n(n1)C(c1cccc(OCc3ccccc3)c1)C1=C(CCCC1=O)N2
• InChI: InChI=1S/C26H28N4O2S/c1-2-3-15-33-26-28-25-27-21-13-8-14-22(31)23(21)24(30(25)29-26)19-11-7-12-20(16-19)32-17-18-9-5-4-6-10-18/h4-7,9-12,16,24H,2-3,8,13-15,17H2,1H3,(H,27,28,29)
• InChIKey: QLNFZFNYVNCNLU-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.60
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-9-(3-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The IUPAC name of 2-butylsulfanyl-9-(3-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135693963) is 2-butylsulfanyl-9-(3-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

What is the SMILES notation for 2-butylsulfanyl-9-(3-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The canonical SMILES for 2-butylsulfanyl-9-(3-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CCCCSc1nc2n(n1)C(c1cccc(OCc3ccccc3)c1)C1=C(CCCC1=O)N2.

What is the InChIKey of 2-butylsulfanyl-9-(3-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The InChIKey is QLNFZFNYVNCNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2S/c1-2-3-15-33-26-28-25-27-21-13-8-14-22(31)23(21)24(30(25)29-26)19-11-7-12-20(16-19)32-17-18-9-5-4-6-10-18/h4-7,9-12,16,24H,2-3,8,13-15,17H2,1H3,(H,27,28,29).

What are the key properties of 2-butylsulfanyl-9-(3-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

2-butylsulfanyl-9-(3-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 460.60 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butylsulfanyl-9-(3-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135693963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).