1-[4-[2-(3-fluoro-4-isocyanophenyl)ethyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;bis(1-[4-[2-(4-isocyano-3-methylphenyl)ethyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone);3-methyl-5-[2-[4-[2-[4-(triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;3-methyl-2-[2-[4-[2-[4-(triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4H-thieno[2,3-c]furan-6-one;2-[2-[4-[2-[4-(triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4H-thieno[2,3-c]furan-6-one;hydrochloride

C141H151ClFN33O12S2 — CID 157255507

About 1-[4-[2-(3-fluoro-4-isocyanophenyl)ethyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;bis(1-[4-[2-(4-isocyano-3-methylphenyl)ethyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone);3-methyl-5-[2-[4-[2-[4-(triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;3-methyl-2-[2-[4-[2-[4-(triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4H-thieno[2,3-c]furan-6-one;2-[2-[4-[2-[4-(triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4H-thieno[2,3-c]furan-6-one;hydrochloride

1-[4-[2-(3-fluoro-4-isocyanophenyl)ethyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;bis(1-[4-[2-(4-isocyano-3-methylphenyl)ethyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone);3-methyl-5-[2-[4-[2-[4-(triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;3-methyl-2-[2-[4-[2-[4-(triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4H-thieno[2,3-c]furan-6-one;2-[2-[4-[2-[4-(triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4H-thieno[2,3-c]furan-6-one;hydrochloride (PubChem CID 157255507) has the molecular formula C141H151ClFN33O12S2 and a molecular weight of 2618.56 g/mol. Its IUPAC name is 1-[4-[2-(3-fluoro-4-isocyanophenyl)ethyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;bis(1-[4-[2-(4-isocyano-3-methylphenyl)ethyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone);3-methyl-5-[2-[4-[2-[4-(triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;3-methyl-2-[2-[4-[2-[4-(triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4H-thieno[2,3-c]furan-6-one;2-[2-[4-[2-[4-(triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4H-thieno[2,3-c]furan-6-one;hydrochloride.

Molecular Properties

• Compound Name: 1-[4-[2-(3-fluoro-4-isocyanophenyl)ethyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;bis(1-[4-[2-(4-isocyano-3-methylphenyl)ethyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone);3-methyl-5-[2-[4-[2-[4-(triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;3-methyl-2-[2-[4-[2-[4-(triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4H-thieno[2,3-c]furan-6-one;2-[2-[4-[2-[4-(triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4H-thieno[2,3-c]furan-6-one;hydrochloride
• PubChem CID: 157255507
• Molecular Formula: C141H151ClFN33O12S2
• Molecular Weight: 2618.56 g/mol
• Exact Mass: 2616.13
• IUPAC Name: 1-[4-[2-(3-fluoro-4-isocyanophenyl)ethyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;bis(1-[4-[2-(4-isocyano-3-methylphenyl)ethyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone);3-methyl-5-[2-[4-[2-[4-(triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;3-methyl-2-[2-[4-[2-[4-(triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4H-thieno[2,3-c]furan-6-one;2-[2-[4-[2-[4-(triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4H-thieno[2,3-c]furan-6-one;hydrochloride
• SMILES: CC1OC(=O)c2ccc(CCN3CCN(C(=O)Cc4ccc(-n5ccnn5)cc4)CC3)cc21.Cc1c(CCN2CCN(C(=O)Cc3ccc(-n4ccnn4)cc3)CC2)sc2c1COC2=O.Cl.O=C1OCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5ccnn5)cc4)CC3)sc21.[C-]#[N+]c1ccc(CCN2CCN(C(=O)Cc3ccc(-n4cncn4)cc3)CC2)cc1C.[C-]#[N+]c1ccc(CCN2CCN(C(=O)Cc3ccc(-n4cncn4)cc3)CC2)cc1C.[C-]#[N+]c1ccc(CCN2CCN(C(=O)Cc3ccc(-n4cncn4)cc3)CC2)cc1F
• InChI: InChI=1S/C25H27N5O3.2C24H26N6O.C23H23FN6O.C23H25N5O3S.C22H23N5O3S.ClH/c1-18-23-16-20(4-7-22(23)25(32)33-18)8-10-28-12-14-29(15-13-28)24(31)17-19-2-5-21(6-3-19)30-11-9-26-27-30;2*1-19-15-21(5-8-23(19)25-2)9-10-28-11-13-29(14-12-28)24(31)16-20-3-6-22(7-4-20)30-18-26-17-27-30;1-25-22-7-4-19(14-21(22)24)8-9-28-10-12-29(13-11-28)23(31)15-18-2-5-20(6-3-18)30-17-26-16-27-30;1-16-19-15-31-23(30)22(19)32-20(16)6-8-26-10-12-27(13-11-26)21(29)14-17-2-4-18(5-3-17)28-9-7-24-25-28;28-20(13-16-1-3-18(4-2-16)27-8-6-23-24-27)26-11-9-25(10-12-26)7-5-19-14-17-15-30-22(29)21(17)31-19;/h2-7,9,11,16,18H,8,10,12-15,17H2,1H3;2*3-8,15,17-18H,9-14,16H2,1H3;2-7,14,16-17H,8-13,15H2;2-5,7,9H,6,8,10-15H2,1H3;1-4,6,8,14H,5,7,9-13,15H2;1H
• InChIKey: HNYKLTDMYCCCPY-UHFFFAOYSA-N
• XLogP: 16.01
• TPSA: 417.54 Ų
• H-Bond Acceptors: 38
• Rotatable Bonds: 36
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2618.56
LogP ≤ 5	16.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	38

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 1-[4-[2-(3-fluoro-4-isocyanophenyl)ethyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;bis(1-[4-[2-(4-isocyano-3-methylphenyl)ethyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone);3-methyl-5-[2-[4-[2-[4-(triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;3-methyl-2-[2-[4-[2-[4-(triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4H-thieno[2,3-c]furan-6-one;2-[2-[4-[2-[4-(triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4H-thieno[2,3-c]furan-6-one;hydrochloride?

The IUPAC name of 1-[4-[2-(3-fluoro-4-isocyanophenyl)ethyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;bis(1-[4-[2-(4-isocyano-3-methylphenyl)ethyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone);3-methyl-5-[2-[4-[2-[4-(triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;3-methyl-2-[2-[4-[2-[4-(triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4H-thieno[2,3-c]furan-6-one;2-[2-[4-[2-[4-(triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4H-thieno[2,3-c]furan-6-one;hydrochloride (CID 157255507) is 1-[4-[2-(3-fluoro-4-isocyanophenyl)ethyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;bis(1-[4-[2-(4-isocyano-3-methylphenyl)ethyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone);3-methyl-5-[2-[4-[2-[4-(triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;3-methyl-2-[2-[4-[2-[4-(triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4H-thieno[2,3-c]furan-6-one;2-[2-[4-[2-[4-(triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4H-thieno[2,3-c]furan-6-one;hydrochloride.

What is the SMILES notation for 1-[4-[2-(3-fluoro-4-isocyanophenyl)ethyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;bis(1-[4-[2-(4-isocyano-3-methylphenyl)ethyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone);3-methyl-5-[2-[4-[2-[4-(triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;3-methyl-2-[2-[4-[2-[4-(triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4H-thieno[2,3-c]furan-6-one;2-[2-[4-[2-[4-(triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4H-thieno[2,3-c]furan-6-one;hydrochloride?

The canonical SMILES for 1-[4-[2-(3-fluoro-4-isocyanophenyl)ethyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;bis(1-[4-[2-(4-isocyano-3-methylphenyl)ethyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone);3-methyl-5-[2-[4-[2-[4-(triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;3-methyl-2-[2-[4-[2-[4-(triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4H-thieno[2,3-c]furan-6-one;2-[2-[4-[2-[4-(triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4H-thieno[2,3-c]furan-6-one;hydrochloride is CC1OC(=O)c2ccc(CCN3CCN(C(=O)Cc4ccc(-n5ccnn5)cc4)CC3)cc21.Cc1c(CCN2CCN(C(=O)Cc3ccc(-n4ccnn4)cc3)CC2)sc2c1COC2=O.Cl.O=C1OCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5ccnn5)cc4)CC3)sc21.[C-]#[N+]c1ccc(CCN2CCN(C(=O)Cc3ccc(-n4cncn4)cc3)CC2)cc1C.[C-]#[N+]c1ccc(CCN2CCN(C(=O)Cc3ccc(-n4cncn4)cc3)CC2)cc1C.[C-]#[N+]c1ccc(CCN2CCN(C(=O)Cc3ccc(-n4cncn4)cc3)CC2)cc1F.

What is the InChIKey of 1-[4-[2-(3-fluoro-4-isocyanophenyl)ethyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;bis(1-[4-[2-(4-isocyano-3-methylphenyl)ethyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone);3-methyl-5-[2-[4-[2-[4-(triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;3-methyl-2-[2-[4-[2-[4-(triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4H-thieno[2,3-c]furan-6-one;2-[2-[4-[2-[4-(triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4H-thieno[2,3-c]furan-6-one;hydrochloride?

The InChIKey is HNYKLTDMYCCCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3.2C24H26N6O.C23H23FN6O.C23H25N5O3S.C22H23N5O3S.ClH/c1-18-23-16-20(4-7-22(23)25(32)33-18)8-10-28-12-14-29(15-13-28)24(31)17-19-2-5-21(6-3-19)30-11-9-26-27-30;2*1-19-15-21(5-8-23(19)25-2)9-10-28-11-13-29(14-12-28)24(31)16-20-3-6-22(7-4-20)30-18-26-17-27-30;1-25-22-7-4-19(14-21(22)24)8-9-28-10-12-29(13-11-28)23(31)15-18-2-5-20(6-3-18)30-17-26-16-27-30;1-16-19-15-31-23(30)22(19)32-20(16)6-8-26-10-12-27(13-11-26)21(29)14-17-2-4-18(5-3-17)28-9-7-24-25-28;28-20(13-16-1-3-18(4-2-16)27-8-6-23-24-27)26-11-9-25(10-12-26)7-5-19-14-17-15-30-22(29)21(17)31-19;/h2-7,9,11,16,18H,8,10,12-15,17H2,1H3;2*3-8,15,17-18H,9-14,16H2,1H3;2-7,14,16-17H,8-13,15H2;2-5,7,9H,6,8,10-15H2,1H3;1-4,6,8,14H,5,7,9-13,15H2;1H.

What are the key properties of 1-[4-[2-(3-fluoro-4-isocyanophenyl)ethyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;bis(1-[4-[2-(4-isocyano-3-methylphenyl)ethyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone);3-methyl-5-[2-[4-[2-[4-(triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;3-methyl-2-[2-[4-[2-[4-(triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4H-thieno[2,3-c]furan-6-one;2-[2-[4-[2-[4-(triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4H-thieno[2,3-c]furan-6-one;hydrochloride?

1-[4-[2-(3-fluoro-4-isocyanophenyl)ethyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;bis(1-[4-[2-(4-isocyano-3-methylphenyl)ethyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone);3-methyl-5-[2-[4-[2-[4-(triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;3-methyl-2-[2-[4-[2-[4-(triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4H-thieno[2,3-c]furan-6-one;2-[2-[4-[2-[4-(triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4H-thieno[2,3-c]furan-6-one;hydrochloride has a molecular weight of 2618.56 g/mol, XLogP of 16.01, 36 rotatable bonds, 0 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(3-fluoro-4-isocyanophenyl)ethyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;bis(1-[4-[2-(4-isocyano-3-methylphenyl)ethyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone);3-methyl-5-[2-[4-[2-[4-(triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;3-methyl-2-[2-[4-[2-[4-(triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4H-thieno[2,3-c]furan-6-one;2-[2-[4-[2-[4-(triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4H-thieno[2,3-c]furan-6-one;hydrochloride is sourced from PubChem (CID 157255507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).