(8aR,9S)-2-ethylsulfanyl-9-(5-nitrofuran-2-yl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C15H15N5O4S — CID 2034973

About (8aR,9S)-2-ethylsulfanyl-9-(5-nitrofuran-2-yl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(8aR,9S)-2-ethylsulfanyl-9-(5-nitrofuran-2-yl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 2034973) has the molecular formula C15H15N5O4S and a molecular weight of 361.38 g/mol. Its IUPAC name is (8aR,9S)-2-ethylsulfanyl-9-(5-nitrofuran-2-yl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: (8aR,9S)-2-ethylsulfanyl-9-(5-nitrofuran-2-yl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 2034973
• Molecular Formula: C15H15N5O4S
• Molecular Weight: 361.38 g/mol
• Exact Mass: 361.08
• IUPAC Name: (8aR,9S)-2-ethylsulfanyl-9-(5-nitrofuran-2-yl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: CCSc1nc2n(n1)[C@H](c1ccc([N+](=O)[O-])o1)[C@H]1C(=O)CCC=C1N2
• InChI: InChI=1S/C15H15N5O4S/c1-2-25-15-17-14-16-8-4-3-5-9(21)12(8)13(19(14)18-15)10-6-7-11(24-10)20(22)23/h4,6-7,12-13H,2-3,5H2,1H3,(H,16,17,18)/t12-,13-/m1/s1
• InChIKey: MBCWNBGRXMNVJR-CHWSQXEVSA-N
• XLogP: 2.77
• TPSA: 116.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.38
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8aR,9S)-2-ethylsulfanyl-9-(5-nitrofuran-2-yl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The IUPAC name of (8aR,9S)-2-ethylsulfanyl-9-(5-nitrofuran-2-yl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 2034973) is (8aR,9S)-2-ethylsulfanyl-9-(5-nitrofuran-2-yl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

What is the SMILES notation for (8aR,9S)-2-ethylsulfanyl-9-(5-nitrofuran-2-yl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The canonical SMILES for (8aR,9S)-2-ethylsulfanyl-9-(5-nitrofuran-2-yl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CCSc1nc2n(n1)[C@H](c1ccc([N+](=O)[O-])o1)[C@H]1C(=O)CCC=C1N2.

What is the InChIKey of (8aR,9S)-2-ethylsulfanyl-9-(5-nitrofuran-2-yl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The InChIKey is MBCWNBGRXMNVJR-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H15N5O4S/c1-2-25-15-17-14-16-8-4-3-5-9(21)12(8)13(19(14)18-15)10-6-7-11(24-10)20(22)23/h4,6-7,12-13H,2-3,5H2,1H3,(H,16,17,18)/t12-,13-/m1/s1.

What are the key properties of (8aR,9S)-2-ethylsulfanyl-9-(5-nitrofuran-2-yl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

(8aR,9S)-2-ethylsulfanyl-9-(5-nitrofuran-2-yl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 361.38 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (8aR,9S)-2-ethylsulfanyl-9-(5-nitrofuran-2-yl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 2034973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).