9-(2,3-dichlorophenyl)-6,6-dimethyl-2-pyridin-4-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C22H19Cl2N5O — CID 135849994

About 9-(2,3-dichlorophenyl)-6,6-dimethyl-2-pyridin-4-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

9-(2,3-dichlorophenyl)-6,6-dimethyl-2-pyridin-4-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135849994) has the molecular formula C22H19Cl2N5O and a molecular weight of 440.33 g/mol. Its IUPAC name is 9-(2,3-dichlorophenyl)-6,6-dimethyl-2-pyridin-4-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: 9-(2,3-dichlorophenyl)-6,6-dimethyl-2-pyridin-4-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135849994
• Molecular Formula: C22H19Cl2N5O
• Molecular Weight: 440.33 g/mol
• Exact Mass: 439.10
• IUPAC Name: 9-(2,3-dichlorophenyl)-6,6-dimethyl-2-pyridin-4-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: CC1(C)CC(=O)C2=C(C1)Nc1nc(-c3ccncc3)nn1C2c1cccc(Cl)c1Cl
• InChI: InChI=1S/C22H19Cl2N5O/c1-22(2)10-15-17(16(30)11-22)19(13-4-3-5-14(23)18(13)24)29-21(26-15)27-20(28-29)12-6-8-25-9-7-12/h3-9,19H,10-11H2,1-2H3,(H,26,27,28)
• InChIKey: GILUPGUJZMZJAE-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.33
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-(2,3-dichlorophenyl)-6,6-dimethyl-2-pyridin-4-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The IUPAC name of 9-(2,3-dichlorophenyl)-6,6-dimethyl-2-pyridin-4-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135849994) is 9-(2,3-dichlorophenyl)-6,6-dimethyl-2-pyridin-4-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

What is the SMILES notation for 9-(2,3-dichlorophenyl)-6,6-dimethyl-2-pyridin-4-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The canonical SMILES for 9-(2,3-dichlorophenyl)-6,6-dimethyl-2-pyridin-4-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CC1(C)CC(=O)C2=C(C1)Nc1nc(-c3ccncc3)nn1C2c1cccc(Cl)c1Cl.

What is the InChIKey of 9-(2,3-dichlorophenyl)-6,6-dimethyl-2-pyridin-4-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The InChIKey is GILUPGUJZMZJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N5O/c1-22(2)10-15-17(16(30)11-22)19(13-4-3-5-14(23)18(13)24)29-21(26-15)27-20(28-29)12-6-8-25-9-7-12/h3-9,19H,10-11H2,1-2H3,(H,26,27,28).

What are the key properties of 9-(2,3-dichlorophenyl)-6,6-dimethyl-2-pyridin-4-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

9-(2,3-dichlorophenyl)-6,6-dimethyl-2-pyridin-4-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 440.33 g/mol, XLogP of 5.30, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(2,3-dichlorophenyl)-6,6-dimethyl-2-pyridin-4-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135849994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).