4-methyl-5-[2-[4-[2-[5-(triazol-1-yl)pyrazin-2-yl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[3-methyl-5-(1,2,4-triazol-1-yl)-2-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one

C70H75N19O9 — CID 158393986

About 4-methyl-5-[2-[4-[2-[5-(triazol-1-yl)pyrazin-2-yl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[3-methyl-5-(1,2,4-triazol-1-yl)-2-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one

4-methyl-5-[2-[4-[2-[5-(triazol-1-yl)pyrazin-2-yl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[3-methyl-5-(1,2,4-triazol-1-yl)-2-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one (PubChem CID 158393986) has the molecular formula C70H75N19O9 and a molecular weight of 1326.49 g/mol. Its IUPAC name is 4-methyl-5-[2-[4-[2-[5-(triazol-1-yl)pyrazin-2-yl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[3-methyl-5-(1,2,4-triazol-1-yl)-2-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one.

Molecular Properties

• Compound Name: 4-methyl-5-[2-[4-[2-[5-(triazol-1-yl)pyrazin-2-yl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[3-methyl-5-(1,2,4-triazol-1-yl)-2-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
• PubChem CID: 158393986
• Molecular Formula: C70H75N19O9
• Molecular Weight: 1326.49 g/mol
• Exact Mass: 1325.60
• IUPAC Name: 4-methyl-5-[2-[4-[2-[5-(triazol-1-yl)pyrazin-2-yl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[3-methyl-5-(1,2,4-triazol-1-yl)-2-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
• SMILES: Cc1c(CCN2CCN(C(=O)Cc3cnc(-n4ccnn4)cn3)CC2)ccc2c1COC2=O.Cc1cc(-n2cncn2)cnc1CC(=O)N1CCN(CCc2ccc3c(c2)COC3=O)CC1.O=C1OCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cncn5)nc4)CC3)ccc21
• InChI: InChI=1S/C24H26N6O3.C23H25N7O3.C23H24N6O3/c1-17-10-20(30-16-25-15-27-30)13-26-22(17)12-23(31)29-8-6-28(7-9-29)5-4-18-2-3-21-19(11-18)14-33-24(21)32;1-16-17(2-3-19-20(16)15-33-23(19)32)4-6-28-8-10-29(11-9-28)22(31)12-18-13-25-21(14-24-18)30-7-5-26-27-30;30-22(12-18-2-4-21(25-13-18)29-16-24-15-26-29)28-9-7-27(8-10-28)6-5-17-1-3-20-19(11-17)14-32-23(20)31/h2-3,10-11,13,15-16H,4-9,12,14H2,1H3;2-3,5,7,13-14H,4,6,8-12,15H2,1H3;1-4,11,13,15-16H,5-10,12,14H2
• InChIKey: GXHWTWVDZNRLDP-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 293.24 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 18
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1326.49
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[2-[4-[2-[5-(triazol-1-yl)pyrazin-2-yl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[3-methyl-5-(1,2,4-triazol-1-yl)-2-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?

The IUPAC name of 4-methyl-5-[2-[4-[2-[5-(triazol-1-yl)pyrazin-2-yl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[3-methyl-5-(1,2,4-triazol-1-yl)-2-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one (CID 158393986) is 4-methyl-5-[2-[4-[2-[5-(triazol-1-yl)pyrazin-2-yl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[3-methyl-5-(1,2,4-triazol-1-yl)-2-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one.

What is the SMILES notation for 4-methyl-5-[2-[4-[2-[5-(triazol-1-yl)pyrazin-2-yl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[3-methyl-5-(1,2,4-triazol-1-yl)-2-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?

The canonical SMILES for 4-methyl-5-[2-[4-[2-[5-(triazol-1-yl)pyrazin-2-yl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[3-methyl-5-(1,2,4-triazol-1-yl)-2-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one is Cc1c(CCN2CCN(C(=O)Cc3cnc(-n4ccnn4)cn3)CC2)ccc2c1COC2=O.Cc1cc(-n2cncn2)cnc1CC(=O)N1CCN(CCc2ccc3c(c2)COC3=O)CC1.O=C1OCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cncn5)nc4)CC3)ccc21.

What is the InChIKey of 4-methyl-5-[2-[4-[2-[5-(triazol-1-yl)pyrazin-2-yl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[3-methyl-5-(1,2,4-triazol-1-yl)-2-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?

The InChIKey is GXHWTWVDZNRLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3.C23H25N7O3.C23H24N6O3/c1-17-10-20(30-16-25-15-27-30)13-26-22(17)12-23(31)29-8-6-28(7-9-29)5-4-18-2-3-21-19(11-18)14-33-24(21)32;1-16-17(2-3-19-20(16)15-33-23(19)32)4-6-28-8-10-29(11-9-28)22(31)12-18-13-25-21(14-24-18)30-7-5-26-27-30;30-22(12-18-2-4-21(25-13-18)29-16-24-15-26-29)28-9-7-27(8-10-28)6-5-17-1-3-20-19(11-17)14-32-23(20)31/h2-3,10-11,13,15-16H,4-9,12,14H2,1H3;2-3,5,7,13-14H,4,6,8-12,15H2,1H3;1-4,11,13,15-16H,5-10,12,14H2.

What are the key properties of 4-methyl-5-[2-[4-[2-[5-(triazol-1-yl)pyrazin-2-yl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[3-methyl-5-(1,2,4-triazol-1-yl)-2-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?

4-methyl-5-[2-[4-[2-[5-(triazol-1-yl)pyrazin-2-yl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[3-methyl-5-(1,2,4-triazol-1-yl)-2-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one has a molecular weight of 1326.49 g/mol, XLogP of 3.80, 18 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-5-[2-[4-[2-[5-(triazol-1-yl)pyrazin-2-yl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[3-methyl-5-(1,2,4-triazol-1-yl)-2-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 158393986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).