[(2S)-4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-2-methylpiperazin-1-yl]-(4,5-dibromofuran-2-yl)methanone;[(2R)-4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-2-methylpiperazin-1-yl]-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone;[(2S)-4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-2-methylpiperazin-1-yl]-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone;[(2S)-4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-2-methylpiperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone;(4,5-dibromofuran-2-yl)-[(2S)-2-methyl-4-[1-(3-methylphenyl)-1,2,4-triazole-3-carbonyl]piperazin-1-yl]methanone;(6-methoxy-2-pyridinyl)-[(2R)-2-methyl-4-[1-(3-methylphenyl)-1,2,4-triazole-3-carbonyl]piperazin-1-yl]methanone

C130H122Br4Cl4F2N32O18 — CID 160772790

About [(2S)-4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-2-methylpiperazin-1-yl]-(4,5-dibromofuran-2-yl)methanone;[(2R)-4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-2-methylpiperazin-1-yl]-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone;[(2S)-4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-2-methylpiperazin-1-yl]-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone;[(2S)-4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-2-methylpiperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone;(4,5-dibromofuran-2-yl)-[(2S)-2-methyl-4-[1-(3-methylphenyl)-1,2,4-triazole-3-carbonyl]piperazin-1-yl]methanone;(6-methoxy-2-pyridinyl)-[(2R)-2-methyl-4-[1-(3-methylphenyl)-1,2,4-triazole-3-carbonyl]piperazin-1-yl]methanone

[(2S)-4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-2-methylpiperazin-1-yl]-(4,5-dibromofuran-2-yl)methanone;[(2R)-4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-2-methylpiperazin-1-yl]-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone;[(2S)-4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-2-methylpiperazin-1-yl]-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone;[(2S)-4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-2-methylpiperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone;(4,5-dibromofuran-2-yl)-[(2S)-2-methyl-4-[1-(3-methylphenyl)-1,2,4-triazole-3-carbonyl]piperazin-1-yl]methanone;(6-methoxy-2-pyridinyl)-[(2R)-2-methyl-4-[1-(3-methylphenyl)-1,2,4-triazole-3-carbonyl]piperazin-1-yl]methanone (PubChem CID 160772790) has the molecular formula C130H122Br4Cl4F2N32O18 and a molecular weight of 2920.04 g/mol. Its IUPAC name is [(2S)-4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-2-methylpiperazin-1-yl]-(4,5-dibromofuran-2-yl)methanone;[(2R)-4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-2-methylpiperazin-1-yl]-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone;[(2S)-4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-2-methylpiperazin-1-yl]-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone;[(2S)-4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-2-methylpiperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone;(4,5-dibromofuran-2-yl)-[(2S)-2-methyl-4-[1-(3-methylphenyl)-1,2,4-triazole-3-carbonyl]piperazin-1-yl]methanone;(6-methoxy-2-pyridinyl)-[(2R)-2-methyl-4-[1-(3-methylphenyl)-1,2,4-triazole-3-carbonyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [(2S)-4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-2-methylpiperazin-1-yl]-(4,5-dibromofuran-2-yl)methanone;[(2R)-4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-2-methylpiperazin-1-yl]-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone;[(2S)-4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-2-methylpiperazin-1-yl]-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone;[(2S)-4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-2-methylpiperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone;(4,5-dibromofuran-2-yl)-[(2S)-2-methyl-4-[1-(3-methylphenyl)-1,2,4-triazole-3-carbonyl]piperazin-1-yl]methanone;(6-methoxy-2-pyridinyl)-[(2R)-2-methyl-4-[1-(3-methylphenyl)-1,2,4-triazole-3-carbonyl]piperazin-1-yl]methanone
• PubChem CID: 160772790
• Molecular Formula: C130H122Br4Cl4F2N32O18
• Molecular Weight: 2920.04 g/mol
• Exact Mass: 2912.51
• IUPAC Name: [(2S)-4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-2-methylpiperazin-1-yl]-(4,5-dibromofuran-2-yl)methanone;[(2R)-4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-2-methylpiperazin-1-yl]-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone;[(2S)-4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-2-methylpiperazin-1-yl]-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone;[(2S)-4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-2-methylpiperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone;(4,5-dibromofuran-2-yl)-[(2S)-2-methyl-4-[1-(3-methylphenyl)-1,2,4-triazole-3-carbonyl]piperazin-1-yl]methanone;(6-methoxy-2-pyridinyl)-[(2R)-2-methyl-4-[1-(3-methylphenyl)-1,2,4-triazole-3-carbonyl]piperazin-1-yl]methanone
• SMILES: COc1cccc(C(=O)N2CCN(C(=O)c3ncn(-c4cccc(C)c4)n3)C[C@H]2C)n1.COc1cccc(C(=O)N2CCN(C(=O)c3ncn(-c4cccc(Cl)c4)n3)C[C@@H]2C)n1.C[C@H]1CN(C(=O)c2ncn(-c3cccc(Cl)c3)n2)CCN1C(=O)c1cc(Br)c(Br)o1.Cc1c(C(=O)N2CCN(C(=O)c3ncn(-c4cccc(Cl)c4)n3)C[C@@H]2C)oc2ccc(F)cc12.Cc1c(C(=O)N2CCN(C(=O)c3ncn(-c4cccc(Cl)c4)n3)C[C@H]2C)oc2ccc(F)cc12.Cc1cccc(-n2cnc(C(=O)N3CCN(C(=O)c4cc(Br)c(Br)o4)[C@@H](C)C3)n2)c1
• InChI: InChI=1S/2C24H21ClFN5O3.C22H24N6O3.C21H21ClN6O3.C20H19Br2N5O3.C19H16Br2ClN5O3/c2*1-14-12-29(24(33)22-27-13-31(28-22)18-5-3-4-16(25)10-18)8-9-30(14)23(32)21-15(2)19-11-17(26)6-7-20(19)34-21;1-15-6-4-7-17(12-15)28-14-23-20(25-28)22(30)26-10-11-27(16(2)13-26)21(29)18-8-5-9-19(24-18)31-3;1-14-12-26(9-10-27(14)20(29)17-7-4-8-18(24-17)31-2)21(30)19-23-13-28(25-19)16-6-3-5-15(22)11-16;1-12-4-3-5-14(8-12)27-11-23-18(24-27)20(29)25-6-7-26(13(2)10-25)19(28)16-9-15(21)17(22)30-16;1-11-9-25(5-6-26(11)18(28)15-8-14(20)16(21)30-15)19(29)17-23-10-27(24-17)13-4-2-3-12(22)7-13/h2*3-7,10-11,13-14H,8-9,12H2,1-2H3;4-9,12,14,16H,10-11,13H2,1-3H3;3-8,11,13-14H,9-10,12H2,1-2H3;3-5,8-9,11,13H,6-7,10H2,1-2H3;2-4,7-8,10-11H,5-6,9H2,1H3/t2*14-;16-;14-;13-;11-/m101000/s1
• InChIKey: RZNSLRJXLGYUNY-OGOHAQDBSA-N
• XLogP: 20.19
• TPSA: 524.78 Ų
• H-Bond Acceptors: 38
• Rotatable Bonds: 20
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2920.04
LogP ≤ 5	20.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	38

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-2-methylpiperazin-1-yl]-(4,5-dibromofuran-2-yl)methanone;[(2R)-4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-2-methylpiperazin-1-yl]-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone;[(2S)-4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-2-methylpiperazin-1-yl]-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone;[(2S)-4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-2-methylpiperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone;(4,5-dibromofuran-2-yl)-[(2S)-2-methyl-4-[1-(3-methylphenyl)-1,2,4-triazole-3-carbonyl]piperazin-1-yl]methanone;(6-methoxy-2-pyridinyl)-[(2R)-2-methyl-4-[1-(3-methylphenyl)-1,2,4-triazole-3-carbonyl]piperazin-1-yl]methanone?

The IUPAC name of [(2S)-4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-2-methylpiperazin-1-yl]-(4,5-dibromofuran-2-yl)methanone;[(2R)-4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-2-methylpiperazin-1-yl]-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone;[(2S)-4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-2-methylpiperazin-1-yl]-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone;[(2S)-4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-2-methylpiperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone;(4,5-dibromofuran-2-yl)-[(2S)-2-methyl-4-[1-(3-methylphenyl)-1,2,4-triazole-3-carbonyl]piperazin-1-yl]methanone;(6-methoxy-2-pyridinyl)-[(2R)-2-methyl-4-[1-(3-methylphenyl)-1,2,4-triazole-3-carbonyl]piperazin-1-yl]methanone (CID 160772790) is [(2S)-4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-2-methylpiperazin-1-yl]-(4,5-dibromofuran-2-yl)methanone;[(2R)-4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-2-methylpiperazin-1-yl]-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone;[(2S)-4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-2-methylpiperazin-1-yl]-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone;[(2S)-4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-2-methylpiperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone;(4,5-dibromofuran-2-yl)-[(2S)-2-methyl-4-[1-(3-methylphenyl)-1,2,4-triazole-3-carbonyl]piperazin-1-yl]methanone;(6-methoxy-2-pyridinyl)-[(2R)-2-methyl-4-[1-(3-methylphenyl)-1,2,4-triazole-3-carbonyl]piperazin-1-yl]methanone.

What is the SMILES notation for [(2S)-4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-2-methylpiperazin-1-yl]-(4,5-dibromofuran-2-yl)methanone;[(2R)-4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-2-methylpiperazin-1-yl]-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone;[(2S)-4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-2-methylpiperazin-1-yl]-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone;[(2S)-4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-2-methylpiperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone;(4,5-dibromofuran-2-yl)-[(2S)-2-methyl-4-[1-(3-methylphenyl)-1,2,4-triazole-3-carbonyl]piperazin-1-yl]methanone;(6-methoxy-2-pyridinyl)-[(2R)-2-methyl-4-[1-(3-methylphenyl)-1,2,4-triazole-3-carbonyl]piperazin-1-yl]methanone?

The canonical SMILES for [(2S)-4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-2-methylpiperazin-1-yl]-(4,5-dibromofuran-2-yl)methanone;[(2R)-4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-2-methylpiperazin-1-yl]-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone;[(2S)-4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-2-methylpiperazin-1-yl]-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone;[(2S)-4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-2-methylpiperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone;(4,5-dibromofuran-2-yl)-[(2S)-2-methyl-4-[1-(3-methylphenyl)-1,2,4-triazole-3-carbonyl]piperazin-1-yl]methanone;(6-methoxy-2-pyridinyl)-[(2R)-2-methyl-4-[1-(3-methylphenyl)-1,2,4-triazole-3-carbonyl]piperazin-1-yl]methanone is COc1cccc(C(=O)N2CCN(C(=O)c3ncn(-c4cccc(C)c4)n3)C[C@H]2C)n1.COc1cccc(C(=O)N2CCN(C(=O)c3ncn(-c4cccc(Cl)c4)n3)C[C@@H]2C)n1.C[C@H]1CN(C(=O)c2ncn(-c3cccc(Cl)c3)n2)CCN1C(=O)c1cc(Br)c(Br)o1.Cc1c(C(=O)N2CCN(C(=O)c3ncn(-c4cccc(Cl)c4)n3)C[C@@H]2C)oc2ccc(F)cc12.Cc1c(C(=O)N2CCN(C(=O)c3ncn(-c4cccc(Cl)c4)n3)C[C@H]2C)oc2ccc(F)cc12.Cc1cccc(-n2cnc(C(=O)N3CCN(C(=O)c4cc(Br)c(Br)o4)[C@@H](C)C3)n2)c1.

What is the InChIKey of [(2S)-4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-2-methylpiperazin-1-yl]-(4,5-dibromofuran-2-yl)methanone;[(2R)-4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-2-methylpiperazin-1-yl]-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone;[(2S)-4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-2-methylpiperazin-1-yl]-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone;[(2S)-4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-2-methylpiperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone;(4,5-dibromofuran-2-yl)-[(2S)-2-methyl-4-[1-(3-methylphenyl)-1,2,4-triazole-3-carbonyl]piperazin-1-yl]methanone;(6-methoxy-2-pyridinyl)-[(2R)-2-methyl-4-[1-(3-methylphenyl)-1,2,4-triazole-3-carbonyl]piperazin-1-yl]methanone?

The InChIKey is RZNSLRJXLGYUNY-OGOHAQDBSA-N. The full InChI is InChI=1S/2C24H21ClFN5O3.C22H24N6O3.C21H21ClN6O3.C20H19Br2N5O3.C19H16Br2ClN5O3/c2*1-14-12-29(24(33)22-27-13-31(28-22)18-5-3-4-16(25)10-18)8-9-30(14)23(32)21-15(2)19-11-17(26)6-7-20(19)34-21;1-15-6-4-7-17(12-15)28-14-23-20(25-28)22(30)26-10-11-27(16(2)13-26)21(29)18-8-5-9-19(24-18)31-3;1-14-12-26(9-10-27(14)20(29)17-7-4-8-18(24-17)31-2)21(30)19-23-13-28(25-19)16-6-3-5-15(22)11-16;1-12-4-3-5-14(8-12)27-11-23-18(24-27)20(29)25-6-7-26(13(2)10-25)19(28)16-9-15(21)17(22)30-16;1-11-9-25(5-6-26(11)18(28)15-8-14(20)16(21)30-15)19(29)17-23-10-27(24-17)13-4-2-3-12(22)7-13/h2*3-7,10-11,13-14H,8-9,12H2,1-2H3;4-9,12,14,16H,10-11,13H2,1-3H3;3-8,11,13-14H,9-10,12H2,1-2H3;3-5,8-9,11,13H,6-7,10H2,1-2H3;2-4,7-8,10-11H,5-6,9H2,1H3/t2*14-;16-;14-;13-;11-/m101000/s1.

What are the key properties of [(2S)-4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-2-methylpiperazin-1-yl]-(4,5-dibromofuran-2-yl)methanone;[(2R)-4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-2-methylpiperazin-1-yl]-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone;[(2S)-4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-2-methylpiperazin-1-yl]-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone;[(2S)-4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-2-methylpiperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone;(4,5-dibromofuran-2-yl)-[(2S)-2-methyl-4-[1-(3-methylphenyl)-1,2,4-triazole-3-carbonyl]piperazin-1-yl]methanone;(6-methoxy-2-pyridinyl)-[(2R)-2-methyl-4-[1-(3-methylphenyl)-1,2,4-triazole-3-carbonyl]piperazin-1-yl]methanone?

[(2S)-4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-2-methylpiperazin-1-yl]-(4,5-dibromofuran-2-yl)methanone;[(2R)-4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-2-methylpiperazin-1-yl]-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone;[(2S)-4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-2-methylpiperazin-1-yl]-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone;[(2S)-4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-2-methylpiperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone;(4,5-dibromofuran-2-yl)-[(2S)-2-methyl-4-[1-(3-methylphenyl)-1,2,4-triazole-3-carbonyl]piperazin-1-yl]methanone;(6-methoxy-2-pyridinyl)-[(2R)-2-methyl-4-[1-(3-methylphenyl)-1,2,4-triazole-3-carbonyl]piperazin-1-yl]methanone has a molecular weight of 2920.04 g/mol, XLogP of 20.19, 20 rotatable bonds, 0 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-2-methylpiperazin-1-yl]-(4,5-dibromofuran-2-yl)methanone;[(2R)-4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-2-methylpiperazin-1-yl]-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone;[(2S)-4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-2-methylpiperazin-1-yl]-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone;[(2S)-4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-2-methylpiperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone;(4,5-dibromofuran-2-yl)-[(2S)-2-methyl-4-[1-(3-methylphenyl)-1,2,4-triazole-3-carbonyl]piperazin-1-yl]methanone;(6-methoxy-2-pyridinyl)-[(2R)-2-methyl-4-[1-(3-methylphenyl)-1,2,4-triazole-3-carbonyl]piperazin-1-yl]methanone is sourced from PubChem (CID 160772790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).