(9R)-9-(3-chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C22H18ClFN4OS — CID 136761623

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

(9R)-9-(3-chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 136761623) has the molecular formula C22H18ClFN4OS and a molecular weight of 440.93 g/mol. Its IUPAC name is (9R)-9-(3-chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: (9R)-9-(3-chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 136761623
• Molecular Formula: C22H18ClFN4OS
• Molecular Weight: 440.93 g/mol
• Exact Mass: 440.09
• IUPAC Name: (9R)-9-(3-chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: O=C1CCCC2=C1[C@@H](c1cccc(Cl)c1)n1nc(SCc3ccc(F)cc3)nc1N2
• InChI: InChI=1S/C22H18ClFN4OS/c23-15-4-1-3-14(11-15)20-19-17(5-2-6-18(19)29)25-21-26-22(27-28(20)21)30-12-13-7-9-16(24)10-8-13/h1,3-4,7-11,20H,2,5-6,12H2,(H,25,26,27)/t20-/m1/s1
• InChIKey: WVALXGHEJZMJIN-HXUWFJFHSA-N
• XLogP: 5.38
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.93
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (9R)-9-(3-chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 136761623) is (9R)-9-(3-chlorophenyl)-2-[(4-fluorophenyl)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-(3-chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The canonical SMILES for (9R)-9-(3-chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is O=C1CCCC2=C1[C@@H](c1cccc(Cl)c1)n1nc(SCc3ccc(F)cc3)nc1N2.

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

The InChIKey is WVALXGHEJZMJIN-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H18ClFN4OS/c23-15-4-1-3-14(11-15)20-19-17(5-2-6-18(19)29)25-21-26-22(27-28(20)21)30-12-13-7-9-16(24)10-8-13/h1,3-4,7-11,20H,2,5-6,12H2,(H,25,26,27)/t20-/m1/s1.

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

(9R)-9-(3-chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 440.93 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (9R)-9-(3-chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 136761623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).