4-bromo-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;1-[4-[2-(2-chloro-4-fluoro-3-isocyanophenyl)ethyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;7-methyl-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-propyl-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one

C99H104BrClFN21O10 — CID 160558813

About 4-bromo-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;1-[4-[2-(2-chloro-4-fluoro-3-isocyanophenyl)ethyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;7-methyl-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-propyl-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one

4-bromo-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;1-[4-[2-(2-chloro-4-fluoro-3-isocyanophenyl)ethyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;7-methyl-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-propyl-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one (PubChem CID 160558813) has the molecular formula C99H104BrClFN21O10 and a molecular weight of 1882.41 g/mol. Its IUPAC name is 4-bromo-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;1-[4-[2-(2-chloro-4-fluoro-3-isocyanophenyl)ethyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;7-methyl-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-propyl-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one.

Molecular Properties

• Compound Name: 4-bromo-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;1-[4-[2-(2-chloro-4-fluoro-3-isocyanophenyl)ethyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;7-methyl-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-propyl-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
• PubChem CID: 160558813
• Molecular Formula: C99H104BrClFN21O10
• Molecular Weight: 1882.41 g/mol
• Exact Mass: 1879.71
• IUPAC Name: 4-bromo-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;1-[4-[2-(2-chloro-4-fluoro-3-isocyanophenyl)ethyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;7-methyl-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-propyl-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
• SMILES: CCCc1c(CCN2CCN(C(=O)Cc3ccc(-n4cncn4)cc3)CC2)ccc2c1COC2=O.Cc1cc(CCN2CCN(C(=O)Cc3ccc(-n4cncn4)cc3)CC2)cc2c1C(=O)OC2.O=C1OCc2c1ccc(CCN1CCN(C(=O)Cc3ccc(-n4cncn4)cc3)CC1)c2Br.[C-]#[N+]c1c(F)ccc(CCN2CCN(C(=O)Cc3ccc(-n4cncn4)cc3)CC2)c1Cl
• InChI: InChI=1S/C27H31N5O3.C25H27N5O3.C24H24BrN5O3.C23H22ClFN6O/c1-2-3-23-21(6-9-24-25(23)17-35-27(24)34)10-11-30-12-14-31(15-13-30)26(33)16-20-4-7-22(8-5-20)32-19-28-18-29-32;1-18-12-20(13-21-15-33-25(32)24(18)21)6-7-28-8-10-29(11-9-28)23(31)14-19-2-4-22(5-3-19)30-17-26-16-27-30;25-23-18(3-6-20-21(23)14-33-24(20)32)7-8-28-9-11-29(12-10-28)22(31)13-17-1-4-19(5-2-17)30-16-26-15-27-30;1-26-23-20(25)7-4-18(22(23)24)8-9-29-10-12-30(13-11-29)21(32)14-17-2-5-19(6-3-17)31-16-27-15-28-31/h4-9,18-19H,2-3,10-17H2,1H3;2-5,12-13,16-17H,6-11,14-15H2,1H3;1-6,15-16H,7-14H2;2-7,15-16H,8-14H2
• InChIKey: QZARKJDUVOWQKQ-UHFFFAOYSA-N
• XLogP: 11.16
• TPSA: 300.30 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 26
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1882.41
LogP ≤ 5	11.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;1-[4-[2-(2-chloro-4-fluoro-3-isocyanophenyl)ethyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;7-methyl-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-propyl-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?

The IUPAC name of 4-bromo-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;1-[4-[2-(2-chloro-4-fluoro-3-isocyanophenyl)ethyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;7-methyl-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-propyl-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one (CID 160558813) is 4-bromo-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;1-[4-[2-(2-chloro-4-fluoro-3-isocyanophenyl)ethyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;7-methyl-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-propyl-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one.

What is the SMILES notation for 4-bromo-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;1-[4-[2-(2-chloro-4-fluoro-3-isocyanophenyl)ethyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;7-methyl-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-propyl-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?

The canonical SMILES for 4-bromo-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;1-[4-[2-(2-chloro-4-fluoro-3-isocyanophenyl)ethyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;7-methyl-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-propyl-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one is CCCc1c(CCN2CCN(C(=O)Cc3ccc(-n4cncn4)cc3)CC2)ccc2c1COC2=O.Cc1cc(CCN2CCN(C(=O)Cc3ccc(-n4cncn4)cc3)CC2)cc2c1C(=O)OC2.O=C1OCc2c1ccc(CCN1CCN(C(=O)Cc3ccc(-n4cncn4)cc3)CC1)c2Br.[C-]#[N+]c1c(F)ccc(CCN2CCN(C(=O)Cc3ccc(-n4cncn4)cc3)CC2)c1Cl.

What is the InChIKey of 4-bromo-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;1-[4-[2-(2-chloro-4-fluoro-3-isocyanophenyl)ethyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;7-methyl-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-propyl-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?

The InChIKey is QZARKJDUVOWQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3.C25H27N5O3.C24H24BrN5O3.C23H22ClFN6O/c1-2-3-23-21(6-9-24-25(23)17-35-27(24)34)10-11-30-12-14-31(15-13-30)26(33)16-20-4-7-22(8-5-20)32-19-28-18-29-32;1-18-12-20(13-21-15-33-25(32)24(18)21)6-7-28-8-10-29(11-9-28)23(31)14-19-2-4-22(5-3-19)30-17-26-16-27-30;25-23-18(3-6-20-21(23)14-33-24(20)32)7-8-28-9-11-29(12-10-28)22(31)13-17-1-4-19(5-2-17)30-16-26-15-27-30;1-26-23-20(25)7-4-18(22(23)24)8-9-29-10-12-30(13-11-29)21(32)14-17-2-5-19(6-3-17)31-16-27-15-28-31/h4-9,18-19H,2-3,10-17H2,1H3;2-5,12-13,16-17H,6-11,14-15H2,1H3;1-6,15-16H,7-14H2;2-7,15-16H,8-14H2.

What are the key properties of 4-bromo-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;1-[4-[2-(2-chloro-4-fluoro-3-isocyanophenyl)ethyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;7-methyl-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-propyl-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?

4-bromo-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;1-[4-[2-(2-chloro-4-fluoro-3-isocyanophenyl)ethyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;7-methyl-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-propyl-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one has a molecular weight of 1882.41 g/mol, XLogP of 11.16, 26 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;1-[4-[2-(2-chloro-4-fluoro-3-isocyanophenyl)ethyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;7-methyl-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-propyl-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 160558813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).