7-chloro-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-methyl-5-[2-[4-[2-[3-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-methyl-5-[1-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one;4-methyl-5-[2-[4-[2-[5-(1,2,4-triazol-1-yl)-2-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one

C98H105ClN22O12 — CID 159055419

About 7-chloro-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-methyl-5-[2-[4-[2-[3-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-methyl-5-[1-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one;4-methyl-5-[2-[4-[2-[5-(1,2,4-triazol-1-yl)-2-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one

7-chloro-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-methyl-5-[2-[4-[2-[3-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-methyl-5-[1-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one;4-methyl-5-[2-[4-[2-[5-(1,2,4-triazol-1-yl)-2-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one (PubChem CID 159055419) has the molecular formula C98H105ClN22O12 and a molecular weight of 1818.51 g/mol. Its IUPAC name is 7-chloro-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-methyl-5-[2-[4-[2-[3-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-methyl-5-[1-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one;4-methyl-5-[2-[4-[2-[5-(1,2,4-triazol-1-yl)-2-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one.

Molecular Properties

• Compound Name: 7-chloro-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-methyl-5-[2-[4-[2-[3-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-methyl-5-[1-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one;4-methyl-5-[2-[4-[2-[5-(1,2,4-triazol-1-yl)-2-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
• PubChem CID: 159055419
• Molecular Formula: C98H105ClN22O12
• Molecular Weight: 1818.51 g/mol
• Exact Mass: 1816.80
• IUPAC Name: 7-chloro-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-methyl-5-[2-[4-[2-[3-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-methyl-5-[1-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one;4-methyl-5-[2-[4-[2-[5-(1,2,4-triazol-1-yl)-2-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
• SMILES: Cc1c(C(C)CN2CCN(C(=O)Cc3ccc(-n4cncn4)cc3)CC2)ccc2c1COC2=O.Cc1c(CCN2CCN(C(=O)Cc3ccc(-n4cncn4)cn3)CC2)ccc2c1COC2=O.Cc1c(CCN2CCN(C(=O)Cc3cccc(-n4cnnn4)c3)CC2)ccc2c1COC2=O.O=C1OCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cncn5)cc4)CC3)cc(Cl)c21
• InChI: InChI=1S/C26H29N5O3.C24H24ClN5O3.2C24H26N6O3/c1-18(22-7-8-23-24(19(22)2)15-34-26(23)33)14-29-9-11-30(12-10-29)25(32)13-20-3-5-21(6-4-20)31-17-27-16-28-31;25-21-12-18(11-19-14-33-24(32)23(19)21)5-6-28-7-9-29(10-8-28)22(31)13-17-1-3-20(4-2-17)30-16-26-15-27-30;1-17-18(2-5-21-22(17)14-33-24(21)32)6-7-28-8-10-29(11-9-28)23(31)12-19-3-4-20(13-26-19)30-16-25-15-27-30;1-17-19(5-6-21-22(17)15-33-24(21)32)7-8-28-9-11-29(12-10-28)23(31)14-18-3-2-4-20(13-18)30-16-25-26-27-30/h3-8,16-18H,9-15H2,1-2H3;1-4,11-12,15-16H,5-10,13-14H2;2-5,13,15-16H,6-12,14H2,1H3;2-6,13,16H,7-12,14-15H2,1H3
• InChIKey: JXUHPJRZTFOLAM-UHFFFAOYSA-N
• XLogP: 8.40
• TPSA: 348.02 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 24
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1818.51
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-methyl-5-[2-[4-[2-[3-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-methyl-5-[1-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one;4-methyl-5-[2-[4-[2-[5-(1,2,4-triazol-1-yl)-2-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?

The IUPAC name of 7-chloro-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-methyl-5-[2-[4-[2-[3-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-methyl-5-[1-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one;4-methyl-5-[2-[4-[2-[5-(1,2,4-triazol-1-yl)-2-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one (CID 159055419) is 7-chloro-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-methyl-5-[2-[4-[2-[3-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-methyl-5-[1-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one;4-methyl-5-[2-[4-[2-[5-(1,2,4-triazol-1-yl)-2-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one.

What is the SMILES notation for 7-chloro-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-methyl-5-[2-[4-[2-[3-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-methyl-5-[1-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one;4-methyl-5-[2-[4-[2-[5-(1,2,4-triazol-1-yl)-2-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?

The canonical SMILES for 7-chloro-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-methyl-5-[2-[4-[2-[3-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-methyl-5-[1-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one;4-methyl-5-[2-[4-[2-[5-(1,2,4-triazol-1-yl)-2-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one is Cc1c(C(C)CN2CCN(C(=O)Cc3ccc(-n4cncn4)cc3)CC2)ccc2c1COC2=O.Cc1c(CCN2CCN(C(=O)Cc3ccc(-n4cncn4)cn3)CC2)ccc2c1COC2=O.Cc1c(CCN2CCN(C(=O)Cc3cccc(-n4cnnn4)c3)CC2)ccc2c1COC2=O.O=C1OCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cncn5)cc4)CC3)cc(Cl)c21.

What is the InChIKey of 7-chloro-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-methyl-5-[2-[4-[2-[3-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-methyl-5-[1-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one;4-methyl-5-[2-[4-[2-[5-(1,2,4-triazol-1-yl)-2-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?

The InChIKey is JXUHPJRZTFOLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3.C24H24ClN5O3.2C24H26N6O3/c1-18(22-7-8-23-24(19(22)2)15-34-26(23)33)14-29-9-11-30(12-10-29)25(32)13-20-3-5-21(6-4-20)31-17-27-16-28-31;25-21-12-18(11-19-14-33-24(32)23(19)21)5-6-28-7-9-29(10-8-28)22(31)13-17-1-3-20(4-2-17)30-16-26-15-27-30;1-17-18(2-5-21-22(17)14-33-24(21)32)6-7-28-8-10-29(11-9-28)23(31)12-19-3-4-20(13-26-19)30-16-25-15-27-30;1-17-19(5-6-21-22(17)15-33-24(21)32)7-8-28-9-11-29(12-10-28)23(31)14-18-3-2-4-20(13-18)30-16-25-26-27-30/h3-8,16-18H,9-15H2,1-2H3;1-4,11-12,15-16H,5-10,13-14H2;2-5,13,15-16H,6-12,14H2,1H3;2-6,13,16H,7-12,14-15H2,1H3.

What are the key properties of 7-chloro-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-methyl-5-[2-[4-[2-[3-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-methyl-5-[1-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one;4-methyl-5-[2-[4-[2-[5-(1,2,4-triazol-1-yl)-2-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?

7-chloro-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-methyl-5-[2-[4-[2-[3-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-methyl-5-[1-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one;4-methyl-5-[2-[4-[2-[5-(1,2,4-triazol-1-yl)-2-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one has a molecular weight of 1818.51 g/mol, XLogP of 8.40, 24 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-methyl-5-[2-[4-[2-[3-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-methyl-5-[1-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one;4-methyl-5-[2-[4-[2-[5-(1,2,4-triazol-1-yl)-2-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 159055419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).