2-[(3-methoxyphenyl)methyl]-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C23H24N6O2 — CID 95920674

About 2-[(3-methoxyphenyl)methyl]-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

2-[(3-methoxyphenyl)methyl]-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 95920674) has the molecular formula C23H24N6O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methyl]-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

• Compound Name: 2-[(3-methoxyphenyl)methyl]-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
• PubChem CID: 95920674
• Molecular Formula: C23H24N6O2
• Molecular Weight: 416.49 g/mol
• Exact Mass: 416.20
• IUPAC Name: 2-[(3-methoxyphenyl)methyl]-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
• SMILES: COc1cccc(Cn2nc3cc(N4CCN(c5ccccc5)CC4)ncn3c2=O)c1
• InChI: InChI=1S/C23H24N6O2/c1-31-20-9-5-6-18(14-20)16-29-23(30)28-17-24-21(15-22(28)25-29)27-12-10-26(11-13-27)19-7-3-2-4-8-19/h2-9,14-15,17H,10-13,16H2,1H3
• InChIKey: HZAWDFRIRKXMSJ-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 67.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.49
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methyl]-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?

The IUPAC name of 2-[(3-methoxyphenyl)methyl]-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 95920674) is 2-[(3-methoxyphenyl)methyl]-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

What is the SMILES notation for 2-[(3-methoxyphenyl)methyl]-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?

The canonical SMILES for 2-[(3-methoxyphenyl)methyl]-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is COc1cccc(Cn2nc3cc(N4CCN(c5ccccc5)CC4)ncn3c2=O)c1.

What is the InChIKey of 2-[(3-methoxyphenyl)methyl]-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?

The InChIKey is HZAWDFRIRKXMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2/c1-31-20-9-5-6-18(14-20)16-29-23(30)28-17-24-21(15-22(28)25-29)27-12-10-26(11-13-27)19-7-3-2-4-8-19/h2-9,14-15,17H,10-13,16H2,1H3.

What are the key properties of 2-[(3-methoxyphenyl)methyl]-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?

2-[(3-methoxyphenyl)methyl]-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 416.49 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-methoxyphenyl)methyl]-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 95920674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).