6-thiophen-2-yl-9-[4-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C20H15F3N4OS — CID 135646404

About 6-thiophen-2-yl-9-[4-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

6-thiophen-2-yl-9-[4-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135646404) has the molecular formula C20H15F3N4OS and a molecular weight of 416.43 g/mol. Its IUPAC name is 6-thiophen-2-yl-9-[4-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: 6-thiophen-2-yl-9-[4-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135646404
• Molecular Formula: C20H15F3N4OS
• Molecular Weight: 416.43 g/mol
• Exact Mass: 416.09
• IUPAC Name: 6-thiophen-2-yl-9-[4-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: O=C1CC(c2cccs2)CC2=C1C(c1ccc(C(F)(F)F)cc1)n1ncnc1N2
• InChI: InChI=1S/C20H15F3N4OS/c21-20(22,23)13-5-3-11(4-6-13)18-17-14(26-19-24-10-25-27(18)19)8-12(9-15(17)28)16-2-1-7-29-16/h1-7,10,12,18H,8-9H2,(H,24,25,26)
• InChIKey: PZBNMQIIRYNZPM-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.43
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-thiophen-2-yl-9-[4-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135646404) is 6-thiophen-2-yl-9-[4-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

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

The canonical SMILES for 6-thiophen-2-yl-9-[4-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is O=C1CC(c2cccs2)CC2=C1C(c1ccc(C(F)(F)F)cc1)n1ncnc1N2.

What is the InChIKey of 6-thiophen-2-yl-9-[4-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The InChIKey is PZBNMQIIRYNZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4OS/c21-20(22,23)13-5-3-11(4-6-13)18-17-14(26-19-24-10-25-27(18)19)8-12(9-15(17)28)16-2-1-7-29-16/h1-7,10,12,18H,8-9H2,(H,24,25,26).

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

6-thiophen-2-yl-9-[4-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 416.43 g/mol, XLogP of 4.77, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-thiophen-2-yl-9-[4-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135646404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).