(9S)-9-(2-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C22H18FN5O3S — CID 135930255

About (9S)-9-(2-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(9S)-9-(2-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135930255) has the molecular formula C22H18FN5O3S and a molecular weight of 451.48 g/mol. Its IUPAC name is (9S)-9-(2-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: (9S)-9-(2-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135930255
• Molecular Formula: C22H18FN5O3S
• Molecular Weight: 451.48 g/mol
• Exact Mass: 451.11
• IUPAC Name: (9S)-9-(2-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: O=C1CCCC2=C1[C@@H](c1ccccc1F)n1nc(SCc3ccc([N+](=O)[O-])cc3)nc1N2
• InChI: InChI=1S/C22H18FN5O3S/c23-16-5-2-1-4-15(16)20-19-17(6-3-7-18(19)29)24-21-25-22(26-27(20)21)32-12-13-8-10-14(11-9-13)28(30)31/h1-2,4-5,8-11,20H,3,6-7,12H2,(H,24,25,26)/t20-/m1/s1
• InChIKey: ZRHDMZGBQCACJP-HXUWFJFHSA-N
• XLogP: 4.64
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.48
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 (9S)-9-(2-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The IUPAC name of (9S)-9-(2-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135930255) is (9S)-9-(2-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

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

The canonical SMILES for (9S)-9-(2-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is O=C1CCCC2=C1[C@@H](c1ccccc1F)n1nc(SCc3ccc([N+](=O)[O-])cc3)nc1N2.

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

The InChIKey is ZRHDMZGBQCACJP-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H18FN5O3S/c23-16-5-2-1-4-15(16)20-19-17(6-3-7-18(19)29)24-21-25-22(26-27(20)21)32-12-13-8-10-14(11-9-13)28(30)31/h1-2,4-5,8-11,20H,3,6-7,12H2,(H,24,25,26)/t20-/m1/s1.

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

(9S)-9-(2-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 451.48 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-9-(2-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135930255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).