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

C19H14Cl2N4OS — CID 135843265

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

9-(2,4-dichlorophenyl)-2-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135843265) has the molecular formula C19H14Cl2N4OS and a molecular weight of 417.32 g/mol. Its IUPAC name is 9-(2,4-dichlorophenyl)-2-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: 9-(2,4-dichlorophenyl)-2-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135843265
• Molecular Formula: C19H14Cl2N4OS
• Molecular Weight: 417.32 g/mol
• Exact Mass: 416.03
• IUPAC Name: 9-(2,4-dichlorophenyl)-2-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: O=C1CCCC2=C1C(c1ccc(Cl)cc1Cl)n1nc(-c3cccs3)nc1N2
• InChI: InChI=1S/C19H14Cl2N4OS/c20-10-6-7-11(12(21)9-10)17-16-13(3-1-4-14(16)26)22-19-23-18(24-25(17)19)15-5-2-8-27-15/h2,5-9,17H,1,3-4H2,(H,22,23,24)
• InChIKey: RTMSUYWBSBIJJC-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.32
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 9-(2,4-dichlorophenyl)-2-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135843265) is 9-(2,4-dichlorophenyl)-2-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

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

The canonical SMILES for 9-(2,4-dichlorophenyl)-2-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is O=C1CCCC2=C1C(c1ccc(Cl)cc1Cl)n1nc(-c3cccs3)nc1N2.

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

The InChIKey is RTMSUYWBSBIJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N4OS/c20-10-6-7-11(12(21)9-10)17-16-13(3-1-4-14(16)26)22-19-23-18(24-25(17)19)15-5-2-8-27-15/h2,5-9,17H,1,3-4H2,(H,22,23,24).

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

9-(2,4-dichlorophenyl)-2-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 417.32 g/mol, XLogP of 5.34, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(2,4-dichlorophenyl)-2-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135843265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).