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

C21H19N5O — CID 135666162

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

2-(2-methylphenyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135666162) has the molecular formula C21H19N5O and a molecular weight of 357.42 g/mol. Its IUPAC name is 2-(2-methylphenyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: 2-(2-methylphenyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135666162
• Molecular Formula: C21H19N5O
• Molecular Weight: 357.42 g/mol
• Exact Mass: 357.16
• IUPAC Name: 2-(2-methylphenyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: Cc1ccccc1-c1nc2n(n1)C(c1cccnc1)C1=C(CCCC1=O)N2
• InChI: InChI=1S/C21H19N5O/c1-13-6-2-3-8-15(13)20-24-21-23-16-9-4-10-17(27)18(16)19(26(21)25-20)14-7-5-11-22-12-14/h2-3,5-8,11-12,19H,4,9-10H2,1H3,(H,23,24,25)
• InChIKey: YQRQSSILEHVASX-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.42
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-(2-methylphenyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135666162) is 2-(2-methylphenyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

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

The canonical SMILES for 2-(2-methylphenyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is Cc1ccccc1-c1nc2n(n1)C(c1cccnc1)C1=C(CCCC1=O)N2.

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

The InChIKey is YQRQSSILEHVASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O/c1-13-6-2-3-8-15(13)20-24-21-23-16-9-4-10-17(27)18(16)19(26(21)25-20)14-7-5-11-22-12-14/h2-3,5-8,11-12,19H,4,9-10H2,1H3,(H,23,24,25).

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

2-(2-methylphenyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 357.42 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methylphenyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135666162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).