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

C25H22ClFN4O2S — CID 136807033

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

(9R)-9-(2-chlorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 136807033) has the molecular formula C25H22ClFN4O2S and a molecular weight of 497.00 g/mol. Its IUPAC name is (9R)-9-(2-chlorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: (9R)-9-(2-chlorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 136807033
• Molecular Formula: C25H22ClFN4O2S
• Molecular Weight: 497.00 g/mol
• Exact Mass: 496.11
• IUPAC Name: (9R)-9-(2-chlorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: CC1(C)CC(=O)C2=C(C1)Nc1nc(SCC(=O)c3ccc(F)cc3)nn1[C@H]2c1ccccc1Cl
• InChI: InChI=1S/C25H22ClFN4O2S/c1-25(2)11-18-21(19(32)12-25)22(16-5-3-4-6-17(16)26)31-23(28-18)29-24(30-31)34-13-20(33)14-7-9-15(27)10-8-14/h3-10,22H,11-13H2,1-2H3,(H,28,29,30)/t22-/m0/s1
• InChIKey: KJLSVMIAQSBOMR-QFIPXVFZSA-N
• XLogP: 5.70
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.00
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (9R)-9-(2-chlorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 136807033) is (9R)-9-(2-chlorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

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

The canonical SMILES for (9R)-9-(2-chlorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CC1(C)CC(=O)C2=C(C1)Nc1nc(SCC(=O)c3ccc(F)cc3)nn1[C@H]2c1ccccc1Cl.

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

The InChIKey is KJLSVMIAQSBOMR-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H22ClFN4O2S/c1-25(2)11-18-21(19(32)12-25)22(16-5-3-4-6-17(16)26)31-23(28-18)29-24(30-31)34-13-20(33)14-7-9-15(27)10-8-14/h3-10,22H,11-13H2,1-2H3,(H,28,29,30)/t22-/m0/s1.

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

(9R)-9-(2-chlorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 497.00 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (9R)-9-(2-chlorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 136807033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).