4-[3-[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]phenyl]benzonitrile;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5,6-dimethoxy-2-pyridinyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(4-ethylphenyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5-methoxythiophen-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1-methylindazol-3-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(2-methyl-1H-inden-5-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1-methylindol-5-yl)methanone

C172H173Cl7N40O17S — CID 161236454

IUPAC4-[3-[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]phenyl]benzonitrile;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5,6-dimethoxy-2-pyridinyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(4-ethylphenyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5-methoxythiophen-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1-methylindazol-3-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(2-methyl-1H-inden-5-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1-methylindol-5-yl)methanone
SMILESCC1(C)CN(C(=O)c2cccc(-c3ccc(C#N)cc3)c2)CCN1C(=O)c1ncn(-c2cccc(Cl)c2)n1.CC1=Cc2cc(C(=O)N3CCN(C(=O)c4ncn(-c5cccc(Cl)c5)n4)C(C)(C)C3)ccc2C1.CCc1ccc(C(=O)N2CCN(C(=O)c3ncn(-c4cccc(Cl)c4)n3)C(C)(C)C2)cc1.COc1ccc(C(=O)N2CCN(C(=O)c3ncn(-c4cccc(Cl)c4)n3)C(C)(C)C2)nc1OC.COc1ccc(C(=O)N2CCN(C(=O)c3ncn(-c4cccc(Cl)c4)n3)C(C)(C)C2)s1.Cn1ccc2cc(C(=O)N3CCN(C(=O)c4ncn(-c5cccc(Cl)c5)n4)C(C)(C)C3)ccc21.Cn1nc(C(=O)N2CCN(C(=O)c3ncn(-c4cccc(Cl)c4)n3)C(C)(C)C2)c2ccccc21
InChIInChI=1S/C29H25ClN6O2.C26H26ClN5O2.C25H25ClN6O2.C24H24ClN7O2.C24H26ClN5O2.C23H25ClN6O4.C21H22ClN5O3S/c1-29(2)18-34(27(37)23-6-3-5-22(15-23)21-11-9-20(17-31)10-12-21)13-14-35(29)28(38)26-32-19-36(33-26)25-8-4-7-24(30)16-25;1-17-11-18-7-8-19(13-20(18)12-17)24(33)30-9-10-31(26(2,3)15-30)25(34)23-28-16-32(29-23)22-6-4-5-21(27)14-22;1-25(2)15-30(23(33)18-7-8-21-17(13-18)9-10-29(21)3)11-12-31(25)24(34)22-27-16-32(28-22)20-6-4-5-19(26)14-20;1-24(2)14-30(22(33)20-18-9-4-5-10-19(18)29(3)27-20)11-12-31(24)23(34)21-26-15-32(28-21)17-8-6-7-16(25)13-17;1-4-17-8-10-18(11-9-17)22(31)28-12-13-29(24(2,3)15-28)23(32)21-26-16-30(27-21)20-7-5-6-19(25)14-20;1-23(2)13-28(21(31)17-8-9-18(33-3)20(26-17)34-4)10-11-29(23)22(32)19-25-14-30(27-19)16-7-5-6-15(24)12-16;1-21(2)12-25(19(28)16-7-8-17(30-3)31-16)9-10-26(21)20(29)18-23-13-27(24-18)15-6-4-5-14(22)11-15/h3-12,15-16,19H,13-14,18H2,1-2H3;4-8,12-14,16H,9-11,15H2,1-3H3;4-10,13-14,16H,11-12,15H2,1-3H3;4-10,13,15H,11-12,14H2,1-3H3;5-11,14,16H,4,12-13,15H2,1-3H3;5-9,12,14H,10-11,13H2,1-4H3;4-8,11,13H,9-10,12H2,1-3H3
InChIKeyUZKXIRYXKNMJSS-UHFFFAOYSA-N
MW3352.78 g/mol
LogP26.00
Rot. Bonds26

About 4-[3-[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]phenyl]benzonitrile;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5,6-dimethoxy-2-pyridinyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(4-ethylphenyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5-methoxythiophen-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1-methylindazol-3-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(2-methyl-1H-inden-5-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1-methylindol-5-yl)methanone

4-[3-[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]phenyl]benzonitrile;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5,6-dimethoxy-2-pyridinyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(4-ethylphenyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5-methoxythiophen-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1-methylindazol-3-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(2-methyl-1H-inden-5-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1-methylindol-5-yl)methanone (PubChem CID 161236454) has the molecular formula C172H173Cl7N40O17S and a molecular weight of 3352.78 g/mol. Its IUPAC name is 4-[3-[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]phenyl]benzonitrile;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5,6-dimethoxy-2-pyridinyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(4-ethylphenyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5-methoxythiophen-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1-methylindazol-3-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(2-methyl-1H-inden-5-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1-methylindol-5-yl)methanone.

Molecular Properties

Compound Name4-[3-[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]phenyl]benzonitrile;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5,6-dimethoxy-2-pyridinyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(4-ethylphenyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5-methoxythiophen-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1-methylindazol-3-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(2-methyl-1H-inden-5-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1-methylindol-5-yl)methanone
PubChem CID161236454
Molecular FormulaC172H173Cl7N40O17S
Molecular Weight3352.78 g/mol
Exact Mass3347.14
IUPAC Name4-[3-[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]phenyl]benzonitrile;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5,6-dimethoxy-2-pyridinyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(4-ethylphenyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5-methoxythiophen-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1-methylindazol-3-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(2-methyl-1H-inden-5-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1-methylindol-5-yl)methanone
SMILESCC1(C)CN(C(=O)c2cccc(-c3ccc(C#N)cc3)c2)CCN1C(=O)c1ncn(-c2cccc(Cl)c2)n1.CC1=Cc2cc(C(=O)N3CCN(C(=O)c4ncn(-c5cccc(Cl)c5)n4)C(C)(C)C3)ccc2C1.CCc1ccc(C(=O)N2CCN(C(=O)c3ncn(-c4cccc(Cl)c4)n3)C(C)(C)C2)cc1.COc1ccc(C(=O)N2CCN(C(=O)c3ncn(-c4cccc(Cl)c4)n3)C(C)(C)C2)nc1OC.COc1ccc(C(=O)N2CCN(C(=O)c3ncn(-c4cccc(Cl)c4)n3)C(C)(C)C2)s1.Cn1ccc2cc(C(=O)N3CCN(C(=O)c4ncn(-c5cccc(Cl)c5)n4)C(C)(C)C3)ccc21.Cn1nc(C(=O)N2CCN(C(=O)c3ncn(-c4cccc(Cl)c4)n3)C(C)(C)C2)c2ccccc21
InChIInChI=1S/C29H25ClN6O2.C26H26ClN5O2.C25H25ClN6O2.C24H24ClN7O2.C24H26ClN5O2.C23H25ClN6O4.C21H22ClN5O3S/c1-29(2)18-34(27(37)23-6-3-5-22(15-23)21-11-9-20(17-31)10-12-21)13-14-35(29)28(38)26-32-19-36(33-26)25-8-4-7-24(30)16-25;1-17-11-18-7-8-19(13-20(18)12-17)24(33)30-9-10-31(26(2,3)15-30)25(34)23-28-16-32(29-23)22-6-4-5-21(27)14-22;1-25(2)15-30(23(33)18-7-8-21-17(13-18)9-10-29(21)3)11-12-31(25)24(34)22-27-16-32(28-22)20-6-4-5-19(26)14-20;1-24(2)14-30(22(33)20-18-9-4-5-10-19(18)29(3)27-20)11-12-31(24)23(34)21-26-15-32(28-21)17-8-6-7-16(25)13-17;1-4-17-8-10-18(11-9-17)22(31)28-12-13-29(24(2,3)15-28)23(32)21-26-16-30(27-21)20-7-5-6-19(25)14-20;1-23(2)13-28(21(31)17-8-9-18(33-3)20(26-17)34-4)10-11-29(23)22(32)19-25-14-30(27-19)16-7-5-6-15(24)12-16;1-21(2)12-25(19(28)16-7-8-17(30-3)31-16)9-10-26(21)20(29)18-23-13-27(24-18)15-6-4-5-14(22)11-15/h3-12,15-16,19H,13-14,18H2,1-2H3;4-8,12-14,16H,9-11,15H2,1-3H3;4-10,13-14,16H,11-12,15H2,1-3H3;4-10,13,15H,11-12,14H2,1-3H3;5-11,14,16H,4,12-13,15H2,1-3H3;5-9,12,14H,10-11,13H2,1-4H3;4-8,11,13H,9-10,12H2,1-3H3
InChIKeyUZKXIRYXKNMJSS-UHFFFAOYSA-N
XLogP26.00
TPSA586.43 Ų
H-Bond Donors
H-Bond Acceptors44
Rotatable Bonds26
Heavy Atoms237
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003352.78
LogP ≤ 526.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1044

Analyze 4-[3-[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]phenyl]benzonitrile;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5,6-dimethoxy-2-pyridinyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(4-ethylphenyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5-methoxythiophen-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1-methylindazol-3-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(2-methyl-1H-inden-5-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1-methylindol-5-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

(3-Chloro-5-methoxyphenyl)-[3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methanone;1-[6-[3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazine-1-carbonyl]-2-pyridinyl]ethanone;[3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-(1-ethoxyisoquinolin-3-yl)methanone;[3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone;[3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-(5-methoxythiophen-2-yl)methanone;[3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-(1-methylindazol-3-yl)methanone;[3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-(3-methylphenyl)methanone;[3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-(1-propan-2-yloxyisoquinolin-3-yl)methanone
CID 160444828
(4-Chloro-6-methoxy-2-pyridinyl)-[3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methanone;1-[6-[3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazine-1-carbonyl]-2-pyridinyl]ethanone;[3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-(1-ethoxyisoquinolin-3-yl)methanone;[3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone;[3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-(5-methoxythiophen-2-yl)methanone;[3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-(1-methylindazol-3-yl)methanone;[3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-(3-methylphenyl)methanone;[3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-(1-propan-2-yloxyisoquinolin-3-yl)methanone
CID 161253634

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]phenyl]benzonitrile;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5,6-dimethoxy-2-pyridinyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(4-ethylphenyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5-methoxythiophen-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1-methylindazol-3-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(2-methyl-1H-inden-5-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1-methylindol-5-yl)methanone?
The IUPAC name of 4-[3-[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]phenyl]benzonitrile;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5,6-dimethoxy-2-pyridinyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(4-ethylphenyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5-methoxythiophen-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1-methylindazol-3-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(2-methyl-1H-inden-5-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1-methylindol-5-yl)methanone (CID 161236454) is 4-[3-[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]phenyl]benzonitrile;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5,6-dimethoxy-2-pyridinyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(4-ethylphenyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5-methoxythiophen-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1-methylindazol-3-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(2-methyl-1H-inden-5-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1-methylindol-5-yl)methanone.
What is the SMILES notation for 4-[3-[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]phenyl]benzonitrile;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5,6-dimethoxy-2-pyridinyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(4-ethylphenyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5-methoxythiophen-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1-methylindazol-3-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(2-methyl-1H-inden-5-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1-methylindol-5-yl)methanone?
The canonical SMILES for 4-[3-[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]phenyl]benzonitrile;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5,6-dimethoxy-2-pyridinyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(4-ethylphenyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5-methoxythiophen-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1-methylindazol-3-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(2-methyl-1H-inden-5-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1-methylindol-5-yl)methanone is CC1(C)CN(C(=O)c2cccc(-c3ccc(C#N)cc3)c2)CCN1C(=O)c1ncn(-c2cccc(Cl)c2)n1.CC1=Cc2cc(C(=O)N3CCN(C(=O)c4ncn(-c5cccc(Cl)c5)n4)C(C)(C)C3)ccc2C1.CCc1ccc(C(=O)N2CCN(C(=O)c3ncn(-c4cccc(Cl)c4)n3)C(C)(C)C2)cc1.COc1ccc(C(=O)N2CCN(C(=O)c3ncn(-c4cccc(Cl)c4)n3)C(C)(C)C2)nc1OC.COc1ccc(C(=O)N2CCN(C(=O)c3ncn(-c4cccc(Cl)c4)n3)C(C)(C)C2)s1.Cn1ccc2cc(C(=O)N3CCN(C(=O)c4ncn(-c5cccc(Cl)c5)n4)C(C)(C)C3)ccc21.Cn1nc(C(=O)N2CCN(C(=O)c3ncn(-c4cccc(Cl)c4)n3)C(C)(C)C2)c2ccccc21.
What is the InChIKey of 4-[3-[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]phenyl]benzonitrile;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5,6-dimethoxy-2-pyridinyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(4-ethylphenyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5-methoxythiophen-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1-methylindazol-3-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(2-methyl-1H-inden-5-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1-methylindol-5-yl)methanone?
The InChIKey is UZKXIRYXKNMJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN6O2.C26H26ClN5O2.C25H25ClN6O2.C24H24ClN7O2.C24H26ClN5O2.C23H25ClN6O4.C21H22ClN5O3S/c1-29(2)18-34(27(37)23-6-3-5-22(15-23)21-11-9-20(17-31)10-12-21)13-14-35(29)28(38)26-32-19-36(33-26)25-8-4-7-24(30)16-25;1-17-11-18-7-8-19(13-20(18)12-17)24(33)30-9-10-31(26(2,3)15-30)25(34)23-28-16-32(29-23)22-6-4-5-21(27)14-22;1-25(2)15-30(23(33)18-7-8-21-17(13-18)9-10-29(21)3)11-12-31(25)24(34)22-27-16-32(28-22)20-6-4-5-19(26)14-20;1-24(2)14-30(22(33)20-18-9-4-5-10-19(18)29(3)27-20)11-12-31(24)23(34)21-26-15-32(28-21)17-8-6-7-16(25)13-17;1-4-17-8-10-18(11-9-17)22(31)28-12-13-29(24(2,3)15-28)23(32)21-26-16-30(27-21)20-7-5-6-19(25)14-20;1-23(2)13-28(21(31)17-8-9-18(33-3)20(26-17)34-4)10-11-29(23)22(32)19-25-14-30(27-19)16-7-5-6-15(24)12-16;1-21(2)12-25(19(28)16-7-8-17(30-3)31-16)9-10-26(21)20(29)18-23-13-27(24-18)15-6-4-5-14(22)11-15/h3-12,15-16,19H,13-14,18H2,1-2H3;4-8,12-14,16H,9-11,15H2,1-3H3;4-10,13-14,16H,11-12,15H2,1-3H3;4-10,13,15H,11-12,14H2,1-3H3;5-11,14,16H,4,12-13,15H2,1-3H3;5-9,12,14H,10-11,13H2,1-4H3;4-8,11,13H,9-10,12H2,1-3H3.
What are the key properties of 4-[3-[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]phenyl]benzonitrile;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5,6-dimethoxy-2-pyridinyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(4-ethylphenyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5-methoxythiophen-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1-methylindazol-3-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(2-methyl-1H-inden-5-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1-methylindol-5-yl)methanone?
4-[3-[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]phenyl]benzonitrile;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5,6-dimethoxy-2-pyridinyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(4-ethylphenyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5-methoxythiophen-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1-methylindazol-3-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(2-methyl-1H-inden-5-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1-methylindol-5-yl)methanone has a molecular weight of 3352.78 g/mol, XLogP of 26.00, 26 rotatable bonds, 0 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]phenyl]benzonitrile;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5,6-dimethoxy-2-pyridinyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(4-ethylphenyl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(5-methoxythiophen-2-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1-methylindazol-3-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(2-methyl-1H-inden-5-yl)methanone;[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1-methylindol-5-yl)methanone is sourced from PubChem (CID 161236454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).