2-pentylsulfanyl-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C18H22N4OS2 — CID 135468967

About 2-pentylsulfanyl-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

2-pentylsulfanyl-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135468967) has the molecular formula C18H22N4OS2 and a molecular weight of 374.54 g/mol. Its IUPAC name is 2-pentylsulfanyl-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: 2-pentylsulfanyl-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135468967
• Molecular Formula: C18H22N4OS2
• Molecular Weight: 374.54 g/mol
• Exact Mass: 374.12
• IUPAC Name: 2-pentylsulfanyl-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: CCCCCSc1nc2n(n1)C(c1cccs1)C1=C(CCCC1=O)N2
• InChI: InChI=1S/C18H22N4OS2/c1-2-3-4-10-25-18-20-17-19-12-7-5-8-13(23)15(12)16(22(17)21-18)14-9-6-11-24-14/h6,9,11,16H,2-5,7-8,10H2,1H3,(H,19,20,21)
• InChIKey: UJVABBOEMKTLBY-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.54
LogP ≤ 5	4.64
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-pentylsulfanyl-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The IUPAC name of 2-pentylsulfanyl-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135468967) is 2-pentylsulfanyl-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

What is the SMILES notation for 2-pentylsulfanyl-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The canonical SMILES for 2-pentylsulfanyl-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CCCCCSc1nc2n(n1)C(c1cccs1)C1=C(CCCC1=O)N2.

What is the InChIKey of 2-pentylsulfanyl-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The InChIKey is UJVABBOEMKTLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS2/c1-2-3-4-10-25-18-20-17-19-12-7-5-8-13(23)15(12)16(22(17)21-18)14-9-6-11-24-14/h6,9,11,16H,2-5,7-8,10H2,1H3,(H,19,20,21).

What are the key properties of 2-pentylsulfanyl-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

2-pentylsulfanyl-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 374.54 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-pentylsulfanyl-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135468967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).