(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(3,5-dimethoxyphenyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(3,5-dimethyl-1-benzofuran-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(7-fluoro-3-methyl-1-benzofuran-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone

C192H188Cl9FN40O27 — CID 160549934

IUPAC(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(3,5-dimethoxyphenyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(3,5-dimethyl-1-benzofuran-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(7-fluoro-3-methyl-1-benzofuran-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone
SMILESCC(C)COc1cccc(C(=O)N2CCN(C(=O)c3ncn(-c4cccc(Cl)c4)n3)C(C)C2)c1.CC1CN(C(=O)c2cc(Cl)c3c(c2)OCCO3)CCN1C(=O)c1ncn(-c2cccc(Cl)c2)n1.COc1cc(C(=O)N2CCN(C(=O)c3ncn(-c4cccc(Cl)c4)n3)C(C)C2)ccc1C.COc1cc(OC)cc(C(=O)N2CCN(C(=O)c3ncn(-c4cccc(Cl)c4)n3)C(C)C2)c1.COc1ccc2c(C)c(C(=O)N3CCN(C(=O)c4ncn(-c5cccc(Cl)c5)n4)C(C)C3)oc2c1.Cc1c(C(=O)N2CCN(C(=O)c3ncn(-c4cccc(Cl)c4)n3)C(C)C2)oc2c(F)cccc12.Cc1c(C(=O)N2CCN(C(=O)c3ncn(-c4cccc(Cl)c4)n3)C(C)C2)oc2ccccc12.Cc1ccc2oc(C(=O)N3CCN(C(=O)c4ncn(-c5cccc(Cl)c5)n4)C(C)C3)c(C)c2c1
InChIInChI=1S/C25H24ClN5O4.C25H24ClN5O3.C25H28ClN5O3.C24H21ClFN5O3.C24H22ClN5O3.C23H21Cl2N5O4.C23H24ClN5O4.C23H24ClN5O3/c1-15-13-29(24(32)22-16(2)20-8-7-19(34-3)12-21(20)35-22)9-10-30(15)25(33)23-27-14-31(28-23)18-6-4-5-17(26)11-18;1-15-7-8-21-20(11-15)17(3)22(34-21)24(32)29-9-10-30(16(2)13-29)25(33)23-27-14-31(28-23)19-6-4-5-18(26)12-19;1-17(2)15-34-22-9-4-6-19(12-22)24(32)29-10-11-30(18(3)14-29)25(33)23-27-16-31(28-23)21-8-5-7-20(26)13-21;1-14-12-29(23(32)20-15(2)18-7-4-8-19(26)21(18)34-20)9-10-30(14)24(33)22-27-13-31(28-22)17-6-3-5-16(25)11-17;1-15-13-28(23(31)21-16(2)19-8-3-4-9-20(19)33-21)10-11-29(15)24(32)22-26-14-30(27-22)18-7-5-6-17(25)12-18;1-14-12-28(22(31)15-9-18(25)20-19(10-15)33-7-8-34-20)5-6-29(14)23(32)21-26-13-30(27-21)17-4-2-3-16(24)11-17;1-15-13-27(22(30)16-9-19(32-2)12-20(10-16)33-3)7-8-28(15)23(31)21-25-14-29(26-21)18-6-4-5-17(24)11-18;1-15-7-8-17(11-20(15)32-3)22(30)27-9-10-28(16(2)13-27)23(31)21-25-14-29(26-21)19-6-4-5-18(24)12-19/h4-8,11-12,14-15H,9-10,13H2,1-3H3;4-8,11-12,14,16H,9-10,13H2,1-3H3;4-9,12-13,16-18H,10-11,14-15H2,1-3H3;3-8,11,13-14H,9-10,12H2,1-2H3;3-9,12,14-15H,10-11,13H2,1-2H3;2-4,9-11,13-14H,5-8,12H2,1H3;4-6,9-12,14-15H,7-8,13H2,1-3H3;4-8,11-12,14,16H,9-10,13H2,1-3H3
InChIKeyQXXTXBRRNFWQTK-UHFFFAOYSA-N
MW3825.94 g/mol
LogP29.73
Rot. Bonds31

About (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(3,5-dimethoxyphenyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(3,5-dimethyl-1-benzofuran-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(7-fluoro-3-methyl-1-benzofuran-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone

(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(3,5-dimethoxyphenyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(3,5-dimethyl-1-benzofuran-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(7-fluoro-3-methyl-1-benzofuran-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone (PubChem CID 160549934) has the molecular formula C192H188Cl9FN40O27 and a molecular weight of 3825.94 g/mol. Its IUPAC name is (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(3,5-dimethoxyphenyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(3,5-dimethyl-1-benzofuran-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(7-fluoro-3-methyl-1-benzofuran-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone.

Molecular Properties

Compound Name(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(3,5-dimethoxyphenyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(3,5-dimethyl-1-benzofuran-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(7-fluoro-3-methyl-1-benzofuran-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone
PubChem CID160549934
Molecular FormulaC192H188Cl9FN40O27
Molecular Weight3825.94 g/mol
Exact Mass3819.17
IUPAC Name(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(3,5-dimethoxyphenyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(3,5-dimethyl-1-benzofuran-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(7-fluoro-3-methyl-1-benzofuran-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone
SMILESCC(C)COc1cccc(C(=O)N2CCN(C(=O)c3ncn(-c4cccc(Cl)c4)n3)C(C)C2)c1.CC1CN(C(=O)c2cc(Cl)c3c(c2)OCCO3)CCN1C(=O)c1ncn(-c2cccc(Cl)c2)n1.COc1cc(C(=O)N2CCN(C(=O)c3ncn(-c4cccc(Cl)c4)n3)C(C)C2)ccc1C.COc1cc(OC)cc(C(=O)N2CCN(C(=O)c3ncn(-c4cccc(Cl)c4)n3)C(C)C2)c1.COc1ccc2c(C)c(C(=O)N3CCN(C(=O)c4ncn(-c5cccc(Cl)c5)n4)C(C)C3)oc2c1.Cc1c(C(=O)N2CCN(C(=O)c3ncn(-c4cccc(Cl)c4)n3)C(C)C2)oc2c(F)cccc12.Cc1c(C(=O)N2CCN(C(=O)c3ncn(-c4cccc(Cl)c4)n3)C(C)C2)oc2ccccc12.Cc1ccc2oc(C(=O)N3CCN(C(=O)c4ncn(-c5cccc(Cl)c5)n4)C(C)C3)c(C)c2c1
InChIInChI=1S/C25H24ClN5O4.C25H24ClN5O3.C25H28ClN5O3.C24H21ClFN5O3.C24H22ClN5O3.C23H21Cl2N5O4.C23H24ClN5O4.C23H24ClN5O3/c1-15-13-29(24(32)22-16(2)20-8-7-19(34-3)12-21(20)35-22)9-10-30(15)25(33)23-27-14-31(28-23)18-6-4-5-17(26)11-18;1-15-7-8-21-20(11-15)17(3)22(34-21)24(32)29-9-10-30(16(2)13-29)25(33)23-27-14-31(28-23)19-6-4-5-18(26)12-19;1-17(2)15-34-22-9-4-6-19(12-22)24(32)29-10-11-30(18(3)14-29)25(33)23-27-16-31(28-23)21-8-5-7-20(26)13-21;1-14-12-29(23(32)20-15(2)18-7-4-8-19(26)21(18)34-20)9-10-30(14)24(33)22-27-13-31(28-22)17-6-3-5-16(25)11-17;1-15-13-28(23(31)21-16(2)19-8-3-4-9-20(19)33-21)10-11-29(15)24(32)22-26-14-30(27-22)18-7-5-6-17(25)12-18;1-14-12-28(22(31)15-9-18(25)20-19(10-15)33-7-8-34-20)5-6-29(14)23(32)21-26-13-30(27-21)17-4-2-3-16(24)11-17;1-15-13-27(22(30)16-9-19(32-2)12-20(10-16)33-3)7-8-28(15)23(31)21-25-14-29(26-21)18-6-4-5-17(24)11-18;1-15-7-8-17(11-20(15)32-3)22(30)27-9-10-28(16(2)13-27)23(31)21-25-14-29(26-21)19-6-4-5-18(24)12-19/h4-8,11-12,14-15H,9-10,13H2,1-3H3;4-8,11-12,14,16H,9-10,13H2,1-3H3;4-9,12-13,16-18H,10-11,14-15H2,1-3H3;3-8,11,13-14H,9-10,12H2,1-2H3;3-9,12,14-15H,10-11,13H2,1-2H3;2-4,9-11,13-14H,5-8,12H2,1H3;4-6,9-12,14-15H,7-8,13H2,1-3H3;4-8,11-12,14,16H,9-10,13H2,1-3H3
InChIKeyQXXTXBRRNFWQTK-UHFFFAOYSA-N
XLogP29.73
TPSA687.81 Ų
H-Bond Donors
H-Bond Acceptors51
Rotatable Bonds31
Heavy Atoms269
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003825.94
LogP ≤ 529.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1051

Analyze (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(3,5-dimethoxyphenyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(3,5-dimethyl-1-benzofuran-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(7-fluoro-3-methyl-1-benzofuran-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(3,5-dimethoxyphenyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(3,5-dimethyl-1-benzofuran-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(7-fluoro-3-methyl-1-benzofuran-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone?
The IUPAC name of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(3,5-dimethoxyphenyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(3,5-dimethyl-1-benzofuran-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(7-fluoro-3-methyl-1-benzofuran-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone (CID 160549934) is (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(3,5-dimethoxyphenyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(3,5-dimethyl-1-benzofuran-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(7-fluoro-3-methyl-1-benzofuran-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone.
What is the SMILES notation for (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(3,5-dimethoxyphenyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(3,5-dimethyl-1-benzofuran-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(7-fluoro-3-methyl-1-benzofuran-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone?
The canonical SMILES for (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(3,5-dimethoxyphenyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(3,5-dimethyl-1-benzofuran-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(7-fluoro-3-methyl-1-benzofuran-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone is CC(C)COc1cccc(C(=O)N2CCN(C(=O)c3ncn(-c4cccc(Cl)c4)n3)C(C)C2)c1.CC1CN(C(=O)c2cc(Cl)c3c(c2)OCCO3)CCN1C(=O)c1ncn(-c2cccc(Cl)c2)n1.COc1cc(C(=O)N2CCN(C(=O)c3ncn(-c4cccc(Cl)c4)n3)C(C)C2)ccc1C.COc1cc(OC)cc(C(=O)N2CCN(C(=O)c3ncn(-c4cccc(Cl)c4)n3)C(C)C2)c1.COc1ccc2c(C)c(C(=O)N3CCN(C(=O)c4ncn(-c5cccc(Cl)c5)n4)C(C)C3)oc2c1.Cc1c(C(=O)N2CCN(C(=O)c3ncn(-c4cccc(Cl)c4)n3)C(C)C2)oc2c(F)cccc12.Cc1c(C(=O)N2CCN(C(=O)c3ncn(-c4cccc(Cl)c4)n3)C(C)C2)oc2ccccc12.Cc1ccc2oc(C(=O)N3CCN(C(=O)c4ncn(-c5cccc(Cl)c5)n4)C(C)C3)c(C)c2c1.
What is the InChIKey of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(3,5-dimethoxyphenyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(3,5-dimethyl-1-benzofuran-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(7-fluoro-3-methyl-1-benzofuran-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone?
The InChIKey is QXXTXBRRNFWQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O4.C25H24ClN5O3.C25H28ClN5O3.C24H21ClFN5O3.C24H22ClN5O3.C23H21Cl2N5O4.C23H24ClN5O4.C23H24ClN5O3/c1-15-13-29(24(32)22-16(2)20-8-7-19(34-3)12-21(20)35-22)9-10-30(15)25(33)23-27-14-31(28-23)18-6-4-5-17(26)11-18;1-15-7-8-21-20(11-15)17(3)22(34-21)24(32)29-9-10-30(16(2)13-29)25(33)23-27-14-31(28-23)19-6-4-5-18(26)12-19;1-17(2)15-34-22-9-4-6-19(12-22)24(32)29-10-11-30(18(3)14-29)25(33)23-27-16-31(28-23)21-8-5-7-20(26)13-21;1-14-12-29(23(32)20-15(2)18-7-4-8-19(26)21(18)34-20)9-10-30(14)24(33)22-27-13-31(28-22)17-6-3-5-16(25)11-17;1-15-13-28(23(31)21-16(2)19-8-3-4-9-20(19)33-21)10-11-29(15)24(32)22-26-14-30(27-22)18-7-5-6-17(25)12-18;1-14-12-28(22(31)15-9-18(25)20-19(10-15)33-7-8-34-20)5-6-29(14)23(32)21-26-13-30(27-21)17-4-2-3-16(24)11-17;1-15-13-27(22(30)16-9-19(32-2)12-20(10-16)33-3)7-8-28(15)23(31)21-25-14-29(26-21)18-6-4-5-17(24)11-18;1-15-7-8-17(11-20(15)32-3)22(30)27-9-10-28(16(2)13-27)23(31)21-25-14-29(26-21)19-6-4-5-18(24)12-19/h4-8,11-12,14-15H,9-10,13H2,1-3H3;4-8,11-12,14,16H,9-10,13H2,1-3H3;4-9,12-13,16-18H,10-11,14-15H2,1-3H3;3-8,11,13-14H,9-10,12H2,1-2H3;3-9,12,14-15H,10-11,13H2,1-2H3;2-4,9-11,13-14H,5-8,12H2,1H3;4-6,9-12,14-15H,7-8,13H2,1-3H3;4-8,11-12,14,16H,9-10,13H2,1-3H3.
What are the key properties of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(3,5-dimethoxyphenyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(3,5-dimethyl-1-benzofuran-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(7-fluoro-3-methyl-1-benzofuran-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone?
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(3,5-dimethoxyphenyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(3,5-dimethyl-1-benzofuran-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(7-fluoro-3-methyl-1-benzofuran-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone has a molecular weight of 3825.94 g/mol, XLogP of 29.73, 31 rotatable bonds, 0 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(3,5-dimethoxyphenyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(3,5-dimethyl-1-benzofuran-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(7-fluoro-3-methyl-1-benzofuran-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone is sourced from PubChem (CID 160549934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).