2-[2-(4-chlorophenyl)-2-oxoethyl]-4-[4-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]phenyl]-5-methyl-1,2,4-triazol-3-one

C26H26ClN7O3 — CID 19969503

About 2-[2-(4-chlorophenyl)-2-oxoethyl]-4-[4-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]phenyl]-5-methyl-1,2,4-triazol-3-one

2-[2-(4-chlorophenyl)-2-oxoethyl]-4-[4-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]phenyl]-5-methyl-1,2,4-triazol-3-one (PubChem CID 19969503) has the molecular formula C26H26ClN7O3 and a molecular weight of 519.99 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-oxoethyl]-4-[4-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]phenyl]-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-[2-(4-chlorophenyl)-2-oxoethyl]-4-[4-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]phenyl]-5-methyl-1,2,4-triazol-3-one
• PubChem CID: 19969503
• Molecular Formula: C26H26ClN7O3
• Molecular Weight: 519.99 g/mol
• Exact Mass: 519.18
• IUPAC Name: 2-[2-(4-chlorophenyl)-2-oxoethyl]-4-[4-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]phenyl]-5-methyl-1,2,4-triazol-3-one
• SMILES: COc1cnc(N2CCN(c3ccc(-n4c(C)nn(CC(=O)c5ccc(Cl)cc5)c4=O)cc3)CC2)nc1
• InChI: InChI=1S/C26H26ClN7O3/c1-18-30-33(17-24(35)19-3-5-20(27)6-4-19)26(36)34(18)22-9-7-21(8-10-22)31-11-13-32(14-12-31)25-28-15-23(37-2)16-29-25/h3-10,15-16H,11-14,17H2,1-2H3
• InChIKey: LNUOCMBAROUHTA-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 98.38 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.99
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]-4-[4-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]phenyl]-5-methyl-1,2,4-triazol-3-one?

The IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]-4-[4-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]phenyl]-5-methyl-1,2,4-triazol-3-one (CID 19969503) is 2-[2-(4-chlorophenyl)-2-oxoethyl]-4-[4-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]phenyl]-5-methyl-1,2,4-triazol-3-one.

What is the SMILES notation for 2-[2-(4-chlorophenyl)-2-oxoethyl]-4-[4-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]phenyl]-5-methyl-1,2,4-triazol-3-one?

The canonical SMILES for 2-[2-(4-chlorophenyl)-2-oxoethyl]-4-[4-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]phenyl]-5-methyl-1,2,4-triazol-3-one is COc1cnc(N2CCN(c3ccc(-n4c(C)nn(CC(=O)c5ccc(Cl)cc5)c4=O)cc3)CC2)nc1.

What is the InChIKey of 2-[2-(4-chlorophenyl)-2-oxoethyl]-4-[4-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]phenyl]-5-methyl-1,2,4-triazol-3-one?

The InChIKey is LNUOCMBAROUHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN7O3/c1-18-30-33(17-24(35)19-3-5-20(27)6-4-19)26(36)34(18)22-9-7-21(8-10-22)31-11-13-32(14-12-31)25-28-15-23(37-2)16-29-25/h3-10,15-16H,11-14,17H2,1-2H3.

What are the key properties of 2-[2-(4-chlorophenyl)-2-oxoethyl]-4-[4-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]phenyl]-5-methyl-1,2,4-triazol-3-one?

2-[2-(4-chlorophenyl)-2-oxoethyl]-4-[4-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]phenyl]-5-methyl-1,2,4-triazol-3-one has a molecular weight of 519.99 g/mol, XLogP of 3.00, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-chlorophenyl)-2-oxoethyl]-4-[4-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]phenyl]-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 19969503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).