(9R)-9-(4-nitrophenyl)-2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C31H24N6O4S — CID 136720070

About (9R)-9-(4-nitrophenyl)-2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(9R)-9-(4-nitrophenyl)-2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 136720070) has the molecular formula C31H24N6O4S and a molecular weight of 576.64 g/mol. Its IUPAC name is (9R)-9-(4-nitrophenyl)-2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: (9R)-9-(4-nitrophenyl)-2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 136720070
• Molecular Formula: C31H24N6O4S
• Molecular Weight: 576.64 g/mol
• Exact Mass: 576.16
• IUPAC Name: (9R)-9-(4-nitrophenyl)-2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: O=C1CCCC2=C1[C@@H](c1ccc([N+](=O)[O-])cc1)n1nc(SCc3ccc(-c4ncc(-c5ccccc5)o4)cc3)nc1N2
• InChI: InChI=1S/C31H24N6O4S/c38-25-8-4-7-24-27(25)28(21-13-15-23(16-14-21)37(39)40)36-30(33-24)34-31(35-36)42-18-19-9-11-22(12-10-19)29-32-17-26(41-29)20-5-2-1-3-6-20/h1-3,5-6,9-17,28H,4,7-8,18H2,(H,33,34,35)/t28-/m1/s1
• InChIKey: JVQCQWGHJKUPIF-MUUNZHRXSA-N
• XLogP: 6.82
• TPSA: 128.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.64
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 (9R)-9-(4-nitrophenyl)-2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The IUPAC name of (9R)-9-(4-nitrophenyl)-2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 136720070) is (9R)-9-(4-nitrophenyl)-2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

What is the SMILES notation for (9R)-9-(4-nitrophenyl)-2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The canonical SMILES for (9R)-9-(4-nitrophenyl)-2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is O=C1CCCC2=C1[C@@H](c1ccc([N+](=O)[O-])cc1)n1nc(SCc3ccc(-c4ncc(-c5ccccc5)o4)cc3)nc1N2.

What is the InChIKey of (9R)-9-(4-nitrophenyl)-2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The InChIKey is JVQCQWGHJKUPIF-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H24N6O4S/c38-25-8-4-7-24-27(25)28(21-13-15-23(16-14-21)37(39)40)36-30(33-24)34-31(35-36)42-18-19-9-11-22(12-10-19)29-32-17-26(41-29)20-5-2-1-3-6-20/h1-3,5-6,9-17,28H,4,7-8,18H2,(H,33,34,35)/t28-/m1/s1.

What are the key properties of (9R)-9-(4-nitrophenyl)-2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

(9R)-9-(4-nitrophenyl)-2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 576.64 g/mol, XLogP of 6.82, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (9R)-9-(4-nitrophenyl)-2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 136720070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).