(6S,9S)-9-(3-fluorophenyl)-6-methyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C17H14F4N4O — CID 135904553

About (6S,9S)-9-(3-fluorophenyl)-6-methyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(6S,9S)-9-(3-fluorophenyl)-6-methyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135904553) has the molecular formula C17H14F4N4O and a molecular weight of 366.32 g/mol. Its IUPAC name is (6S,9S)-9-(3-fluorophenyl)-6-methyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: (6S,9S)-9-(3-fluorophenyl)-6-methyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135904553
• Molecular Formula: C17H14F4N4O
• Molecular Weight: 366.32 g/mol
• Exact Mass: 366.11
• IUPAC Name: (6S,9S)-9-(3-fluorophenyl)-6-methyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: C[C@@H]1CC(=O)C2=C(C1)Nc1nc(C(F)(F)F)nn1[C@H]2c1cccc(F)c1
• InChI: InChI=1S/C17H14F4N4O/c1-8-5-11-13(12(26)6-8)14(9-3-2-4-10(18)7-9)25-16(22-11)23-15(24-25)17(19,20)21/h2-4,7-8,14H,5-6H2,1H3,(H,22,23,24)/t8-,14-/m0/s1
• InChIKey: PYSXDHGJROEYHX-RTHLEPHNSA-N
• XLogP: 3.70
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.32
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (6S,9S)-9-(3-fluorophenyl)-6-methyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135904553) is (6S,9S)-9-(3-fluorophenyl)-6-methyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

What is the SMILES notation for (6S,9S)-9-(3-fluorophenyl)-6-methyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The canonical SMILES for (6S,9S)-9-(3-fluorophenyl)-6-methyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is C[C@@H]1CC(=O)C2=C(C1)Nc1nc(C(F)(F)F)nn1[C@H]2c1cccc(F)c1.

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

The InChIKey is PYSXDHGJROEYHX-RTHLEPHNSA-N. The full InChI is InChI=1S/C17H14F4N4O/c1-8-5-11-13(12(26)6-8)14(9-3-2-4-10(18)7-9)25-16(22-11)23-15(24-25)17(19,20)21/h2-4,7-8,14H,5-6H2,1H3,(H,22,23,24)/t8-,14-/m0/s1.

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

(6S,9S)-9-(3-fluorophenyl)-6-methyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 366.32 g/mol, XLogP of 3.70, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9S)-9-(3-fluorophenyl)-6-methyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135904553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).