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

C22H18ClFN4OS — CID 1405853

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

(9R)-2-[(2-chlorophenyl)methylsulfanyl]-9-(4-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 1405853) has the molecular formula C22H18ClFN4OS and a molecular weight of 440.93 g/mol. Its IUPAC name is (9R)-2-[(2-chlorophenyl)methylsulfanyl]-9-(4-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: (9R)-2-[(2-chlorophenyl)methylsulfanyl]-9-(4-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 1405853
• Molecular Formula: C22H18ClFN4OS
• Molecular Weight: 440.93 g/mol
• Exact Mass: 440.09
• IUPAC Name: (9R)-2-[(2-chlorophenyl)methylsulfanyl]-9-(4-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: O=C1CCCC2=C1[C@@H](c1ccc(F)cc1)n1nc(SCc3ccccc3Cl)nc1N2
• InChI: InChI=1S/C22H18ClFN4OS/c23-16-5-2-1-4-14(16)12-30-22-26-21-25-17-6-3-7-18(29)19(17)20(28(21)27-22)13-8-10-15(24)11-9-13/h1-2,4-5,8-11,20H,3,6-7,12H2,(H,25,26,27)/t20-/m1/s1
• InChIKey: FIEVFKJHBBKHDW-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)-2-[(2-chlorophenyl)methylsulfanyl]-9-(4-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The IUPAC name of (9R)-2-[(2-chlorophenyl)methylsulfanyl]-9-(4-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 1405853) is (9R)-2-[(2-chlorophenyl)methylsulfanyl]-9-(4-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

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

The canonical SMILES for (9R)-2-[(2-chlorophenyl)methylsulfanyl]-9-(4-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is O=C1CCCC2=C1[C@@H](c1ccc(F)cc1)n1nc(SCc3ccccc3Cl)nc1N2.

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

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

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

(9R)-2-[(2-chlorophenyl)methylsulfanyl]-9-(4-fluorophenyl)-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)-2-[(2-chlorophenyl)methylsulfanyl]-9-(4-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 1405853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).