4-[1-(6-methoxy-3-pyridinyl)-5-(5-methyl-2-pyridinyl)-1,2,4-triazole-3-carbonyl]-1-methylpiperazin-2-one

C20H21N7O3 — CID 59728894

About 4-[1-(6-methoxy-3-pyridinyl)-5-(5-methyl-2-pyridinyl)-1,2,4-triazole-3-carbonyl]-1-methylpiperazin-2-one

4-[1-(6-methoxy-3-pyridinyl)-5-(5-methyl-2-pyridinyl)-1,2,4-triazole-3-carbonyl]-1-methylpiperazin-2-one (PubChem CID 59728894) has the molecular formula C20H21N7O3 and a molecular weight of 407.43 g/mol. Its IUPAC name is 4-[1-(6-methoxy-3-pyridinyl)-5-(5-methyl-2-pyridinyl)-1,2,4-triazole-3-carbonyl]-1-methylpiperazin-2-one.

Molecular Properties

• Compound Name: 4-[1-(6-methoxy-3-pyridinyl)-5-(5-methyl-2-pyridinyl)-1,2,4-triazole-3-carbonyl]-1-methylpiperazin-2-one
• PubChem CID: 59728894
• Molecular Formula: C20H21N7O3
• Molecular Weight: 407.43 g/mol
• Exact Mass: 407.17
• IUPAC Name: 4-[1-(6-methoxy-3-pyridinyl)-5-(5-methyl-2-pyridinyl)-1,2,4-triazole-3-carbonyl]-1-methylpiperazin-2-one
• SMILES: COc1ccc(-n2nc(C(=O)N3CCN(C)C(=O)C3)nc2-c2ccc(C)cn2)cn1
• InChI: InChI=1S/C20H21N7O3/c1-13-4-6-15(21-10-13)19-23-18(20(29)26-9-8-25(2)17(28)12-26)24-27(19)14-5-7-16(30-3)22-11-14/h4-7,10-11H,8-9,12H2,1-3H3
• InChIKey: BWQDMLDZZMDAML-UHFFFAOYSA-N
• XLogP: 0.96
• TPSA: 106.34 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.43
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[1-(6-methoxy-3-pyridinyl)-5-(5-methyl-2-pyridinyl)-1,2,4-triazole-3-carbonyl]-1-methylpiperazin-2-one?

The IUPAC name of 4-[1-(6-methoxy-3-pyridinyl)-5-(5-methyl-2-pyridinyl)-1,2,4-triazole-3-carbonyl]-1-methylpiperazin-2-one (CID 59728894) is 4-[1-(6-methoxy-3-pyridinyl)-5-(5-methyl-2-pyridinyl)-1,2,4-triazole-3-carbonyl]-1-methylpiperazin-2-one.

What is the SMILES notation for 4-[1-(6-methoxy-3-pyridinyl)-5-(5-methyl-2-pyridinyl)-1,2,4-triazole-3-carbonyl]-1-methylpiperazin-2-one?

The canonical SMILES for 4-[1-(6-methoxy-3-pyridinyl)-5-(5-methyl-2-pyridinyl)-1,2,4-triazole-3-carbonyl]-1-methylpiperazin-2-one is COc1ccc(-n2nc(C(=O)N3CCN(C)C(=O)C3)nc2-c2ccc(C)cn2)cn1.

What is the InChIKey of 4-[1-(6-methoxy-3-pyridinyl)-5-(5-methyl-2-pyridinyl)-1,2,4-triazole-3-carbonyl]-1-methylpiperazin-2-one?

The InChIKey is BWQDMLDZZMDAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O3/c1-13-4-6-15(21-10-13)19-23-18(20(29)26-9-8-25(2)17(28)12-26)24-27(19)14-5-7-16(30-3)22-11-14/h4-7,10-11H,8-9,12H2,1-3H3.

What are the key properties of 4-[1-(6-methoxy-3-pyridinyl)-5-(5-methyl-2-pyridinyl)-1,2,4-triazole-3-carbonyl]-1-methylpiperazin-2-one?

4-[1-(6-methoxy-3-pyridinyl)-5-(5-methyl-2-pyridinyl)-1,2,4-triazole-3-carbonyl]-1-methylpiperazin-2-one has a molecular weight of 407.43 g/mol, XLogP of 0.96, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(6-methoxy-3-pyridinyl)-5-(5-methyl-2-pyridinyl)-1,2,4-triazole-3-carbonyl]-1-methylpiperazin-2-one is sourced from PubChem (CID 59728894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).