3-bromo-1-(3,5-difluorophenyl)-1,2,4-triazole;1-bromo-3-methyl-5-nitrobenzene;5-bromo-1H-1,2,4-triazole;bis(tert-butyl 4-(3-amino-5-methylphenyl)piperazine-1-carboxylate);tert-butyl 4-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperazine-1-carboxylate;tert-butyl 4-(3-methyl-5-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;(3,5-difluorophenyl)boronic acid

C105H137BBr3F6N23O16 — CID 161024114

IUPAC3-bromo-1-(3,5-difluorophenyl)-1,2,4-triazole;1-bromo-3-methyl-5-nitrobenzene;5-bromo-1H-1,2,4-triazole;bis(tert-butyl 4-(3-amino-5-methylphenyl)piperazine-1-carboxylate);tert-butyl 4-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperazine-1-carboxylate;tert-butyl 4-(3-methyl-5-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;(3,5-difluorophenyl)boronic acid
SMILESBrc1ncn[nH]1.CC(C)(C)OC(=O)N1CCCCC1.Cc1cc(Br)cc([N+](=O)[O-])c1.Cc1cc(N)cc(N2CCN(C(=O)OC(C)(C)C)CC2)c1.Cc1cc(N)cc(N2CCN(C(=O)OC(C)(C)C)CC2)c1.Cc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)cc([N+](=O)[O-])c1.Cc1cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)cc(N2CCN(C(=O)OC(C)(C)C)CC2)c1.Fc1cc(F)cc(-n2cnc(Br)n2)c1.OB(O)c1cc(F)cc(F)c1
InChIInChI=1S/C24H28F2N6O2.C16H23N3O4.2C16H25N3O2.C10H19NO2.C8H4BrF2N3.C7H6BrNO2.C6H5BF2O2.C2H2BrN3/c1-16-9-19(28-22-27-15-32(29-22)21-12-17(25)11-18(26)13-21)14-20(10-16)30-5-7-31(8-6-30)23(33)34-24(2,3)4;1-12-9-13(11-14(10-12)19(21)22)17-5-7-18(8-6-17)15(20)23-16(2,3)4;2*1-12-9-13(17)11-14(10-12)18-5-7-19(8-6-18)15(20)21-16(2,3)4;1-10(2,3)13-9(12)11-7-5-4-6-8-11;9-8-12-4-14(13-8)7-2-5(10)1-6(11)3-7;1-5-2-6(8)4-7(3-5)9(10)11;8-5-1-4(7(10)11)2-6(9)3-5;3-2-4-1-5-6-2/h9-15H,5-8H2,1-4H3,(H,28,29);9-11H,5-8H2,1-4H3;2*9-11H,5-8,17H2,1-4H3;4-8H2,1-3H3;1-4H;2-4H,1H3;1-3,10-11H;1H,(H,4,5,6)
InChIKeyTYTJLOOTSWEHPP-UHFFFAOYSA-N
MW2341.91 g/mol
LogP20.48
Rot. Bonds11

About 3-bromo-1-(3,5-difluorophenyl)-1,2,4-triazole;1-bromo-3-methyl-5-nitrobenzene;5-bromo-1H-1,2,4-triazole;bis(tert-butyl 4-(3-amino-5-methylphenyl)piperazine-1-carboxylate);tert-butyl 4-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperazine-1-carboxylate;tert-butyl 4-(3-methyl-5-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;(3,5-difluorophenyl)boronic acid

3-bromo-1-(3,5-difluorophenyl)-1,2,4-triazole;1-bromo-3-methyl-5-nitrobenzene;5-bromo-1H-1,2,4-triazole;bis(tert-butyl 4-(3-amino-5-methylphenyl)piperazine-1-carboxylate);tert-butyl 4-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperazine-1-carboxylate;tert-butyl 4-(3-methyl-5-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;(3,5-difluorophenyl)boronic acid (PubChem CID 161024114) has the molecular formula C105H137BBr3F6N23O16 and a molecular weight of 2341.91 g/mol. Its IUPAC name is 3-bromo-1-(3,5-difluorophenyl)-1,2,4-triazole;1-bromo-3-methyl-5-nitrobenzene;5-bromo-1H-1,2,4-triazole;bis(tert-butyl 4-(3-amino-5-methylphenyl)piperazine-1-carboxylate);tert-butyl 4-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperazine-1-carboxylate;tert-butyl 4-(3-methyl-5-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;(3,5-difluorophenyl)boronic acid.

Molecular Properties

Compound Name3-bromo-1-(3,5-difluorophenyl)-1,2,4-triazole;1-bromo-3-methyl-5-nitrobenzene;5-bromo-1H-1,2,4-triazole;bis(tert-butyl 4-(3-amino-5-methylphenyl)piperazine-1-carboxylate);tert-butyl 4-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperazine-1-carboxylate;tert-butyl 4-(3-methyl-5-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;(3,5-difluorophenyl)boronic acid
PubChem CID161024114
Molecular FormulaC105H137BBr3F6N23O16
Molecular Weight2341.91 g/mol
Exact Mass2337.82
IUPAC Name3-bromo-1-(3,5-difluorophenyl)-1,2,4-triazole;1-bromo-3-methyl-5-nitrobenzene;5-bromo-1H-1,2,4-triazole;bis(tert-butyl 4-(3-amino-5-methylphenyl)piperazine-1-carboxylate);tert-butyl 4-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperazine-1-carboxylate;tert-butyl 4-(3-methyl-5-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;(3,5-difluorophenyl)boronic acid
SMILESBrc1ncn[nH]1.CC(C)(C)OC(=O)N1CCCCC1.Cc1cc(Br)cc([N+](=O)[O-])c1.Cc1cc(N)cc(N2CCN(C(=O)OC(C)(C)C)CC2)c1.Cc1cc(N)cc(N2CCN(C(=O)OC(C)(C)C)CC2)c1.Cc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)cc([N+](=O)[O-])c1.Cc1cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)cc(N2CCN(C(=O)OC(C)(C)C)CC2)c1.Fc1cc(F)cc(-n2cnc(Br)n2)c1.OB(O)c1cc(F)cc(F)c1
InChIInChI=1S/C24H28F2N6O2.C16H23N3O4.2C16H25N3O2.C10H19NO2.C8H4BrF2N3.C7H6BrNO2.C6H5BF2O2.C2H2BrN3/c1-16-9-19(28-22-27-15-32(29-22)21-12-17(25)11-18(26)13-21)14-20(10-16)30-5-7-31(8-6-30)23(33)34-24(2,3)4;1-12-9-13(11-14(10-12)19(21)22)17-5-7-18(8-6-17)15(20)23-16(2,3)4;2*1-12-9-13(17)11-14(10-12)18-5-7-19(8-6-18)15(20)21-16(2,3)4;1-10(2,3)13-9(12)11-7-5-4-6-8-11;9-8-12-4-14(13-8)7-2-5(10)1-6(11)3-7;1-5-2-6(8)4-7(3-5)9(10)11;8-5-1-4(7(10)11)2-6(9)3-5;3-2-4-1-5-6-2/h9-15H,5-8H2,1-4H3,(H,28,29);9-11H,5-8H2,1-4H3;2*9-11H,5-8,17H2,1-4H3;4-8H2,1-3H3;1-4H;2-4H,1H3;1-3,10-11H;1H,(H,4,5,6)
InChIKeyTYTJLOOTSWEHPP-UHFFFAOYSA-N
XLogP20.48
TPSA454.46 Ų
H-Bond Donors6
H-Bond Acceptors31
Rotatable Bonds11
Heavy Atoms154
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002341.91
LogP ≤ 520.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-bromo-1-(3,5-difluorophenyl)-1,2,4-triazole;1-bromo-3-methyl-5-nitrobenzene;5-bromo-1H-1,2,4-triazole;bis(tert-butyl 4-(3-amino-5-methylphenyl)piperazine-1-carboxylate);tert-butyl 4-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperazine-1-carboxylate;tert-butyl 4-(3-methyl-5-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;(3,5-difluorophenyl)boronic acid with MolForge

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Related Compounds

1-bromo-3-fluoro-5-methylbenzene;bis(1-(3-bromo-5-methylphenyl)-4-methylpiperazine);methane;N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-1-phenyl-1,2,4-triazol-3-amine;1-methylpiperidine;bis(3-nitro-1-phenyl-1,2,4-triazole);5-nitro-1H-1,2,4-triazole;phenylboronic acid;bis(1-phenyl-1,2,4-triazol-3-amine)
CID 160824716
bis(3-bromo-1-(2,5-difluorophenyl)-1,2,4-triazole);1-bromo-3-methyl-5-nitrobenzene;5-bromo-1H-1,2,4-triazole;1-(3-methyl-5-nitrophenyl)-4-(oxetan-3-yl)piperazine;bis(3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]aniline);1-(oxetan-3-yl)piperidine;1,2,4-trifluorobenzene
CID 157895180
bis(3-bromo-1-(3-fluorophenyl)-1,2,4-triazole);1-bromo-3-methyl-5-nitrobenzene;5-bromo-1H-1,2,4-triazole;(3-fluorophenyl)boronic acid;1-(3-fluorophenyl)-N-[3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;1-(3-methyl-5-nitrophenyl)-4-(oxetan-3-yl)piperazine;bis(3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]aniline);1-(oxetan-3-yl)piperidine
CID 158148212
bis(3-bromo-1-(2,5-difluorophenyl)-1,2,4-triazole);1-bromo-3-methyl-5-nitrobenzene;5-bromo-1H-1,2,4-triazole;1-(3-methyl-5-nitrophenyl)-4-(oxetan-3-yl)piperazine;3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]aniline;1-(oxetan-3-yl)piperidine;1,2,4-trifluorobenzene
CID 158240863
1-bromo-3-(difluoromethyl)-5-fluorobenzene;1-[3-bromo-5-(difluoromethyl)phenyl]piperazine;tert-butyl 4-[3-bromo-5-(difluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[3-(difluoromethyl)-5-[(1-phenyl-1,2,4-triazol-3-yl)amino]phenyl]piperazine-1-carboxylate;N-[3-(difluoromethyl)-5-piperazin-1-ylphenyl]-1-phenyl-1,2,4-triazol-3-amine
CID 158465955
1-bromo-3-methyl-5-nitrobenzene;tert-butyl 4-(3-amino-5-methylphenyl)piperazine-1-carboxylate;tert-butyl 4-[3-[[1-(2-fluoro-4-pyridinyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperazine-1-carboxylate;tert-butyl 4-(3-methyl-5-nitrophenyl)piperazine-1-carboxylate;1-(2-fluoro-4-pyridinyl)-N-(3-methyl-5-piperazin-1-ylphenyl)-1,2,4-triazol-3-amine
CID 158482789
1-bromo-3-methyl-5-nitrobenzene;tert-butyl 4-(3-amino-5-methylphenyl)piperidine-1-carboxylate;tert-butyl 4-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperidine-1-carboxylate;tert-butyl 4-(3-methyl-5-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;1-(3,5-difluorophenyl)-N-(3-methyl-5-piperidin-4-ylphenyl)-1,2,4-triazol-3-amine
CID 159732419
3-bromo-1-(3,5-difluorophenyl)-1,2,4-triazole;1-bromo-3-methyl-5-nitrobenzene;5-bromo-1H-1,2,4-triazole;(3,5-difluorophenyl)boronic acid;1-(3,5-difluorophenyl)-N-[3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;1-(3-methyl-5-nitrophenyl)-4-(oxetan-3-yl)piperazine;bis(3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]aniline);1-(oxetan-3-yl)piperidine
CID 160023040
3-bromo-1-(3,5-difluorophenyl)-1,2,4-triazole;1-bromo-3-methyl-5-nitrobenzene;5-bromo-1H-1,2,4-triazole;(3,5-difluorophenyl)boronic acid;1-(3-methyl-5-nitrophenyl)-4-(oxetan-3-yl)piperazine;bis(3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]aniline);1-(oxetan-3-yl)piperidine
CID 160374510
bis(3-bromo-1-(3,4-difluorophenyl)-1,2,4-triazole);1-bromo-3-methyl-5-nitrobenzene;5-bromo-1H-1,2,4-triazole;(3,4-difluorophenyl)boronic acid;1-(3-methyl-5-nitrophenyl)-4-(oxetan-3-yl)piperazine;bis(3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]aniline);1-(oxetan-3-yl)piperidine
CID 161488261
bis(3-bromo-1-(3-fluorophenyl)-1,2,4-triazole);1-bromo-3-methyl-5-nitrobenzene;5-bromo-1H-1,2,4-triazole;(3-fluorophenyl)boronic acid;1-(3-methyl-5-nitrophenyl)-4-(oxetan-3-yl)piperazine;bis(3-methyl-5-[4-(oxetan-3-yl)piperazin-1-yl]aniline);1-(oxetan-3-yl)piperidine
CID 161832814

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(3,5-difluorophenyl)-1,2,4-triazole;1-bromo-3-methyl-5-nitrobenzene;5-bromo-1H-1,2,4-triazole;bis(tert-butyl 4-(3-amino-5-methylphenyl)piperazine-1-carboxylate);tert-butyl 4-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperazine-1-carboxylate;tert-butyl 4-(3-methyl-5-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;(3,5-difluorophenyl)boronic acid?
The IUPAC name of 3-bromo-1-(3,5-difluorophenyl)-1,2,4-triazole;1-bromo-3-methyl-5-nitrobenzene;5-bromo-1H-1,2,4-triazole;bis(tert-butyl 4-(3-amino-5-methylphenyl)piperazine-1-carboxylate);tert-butyl 4-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperazine-1-carboxylate;tert-butyl 4-(3-methyl-5-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;(3,5-difluorophenyl)boronic acid (CID 161024114) is 3-bromo-1-(3,5-difluorophenyl)-1,2,4-triazole;1-bromo-3-methyl-5-nitrobenzene;5-bromo-1H-1,2,4-triazole;bis(tert-butyl 4-(3-amino-5-methylphenyl)piperazine-1-carboxylate);tert-butyl 4-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperazine-1-carboxylate;tert-butyl 4-(3-methyl-5-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;(3,5-difluorophenyl)boronic acid.
What is the SMILES notation for 3-bromo-1-(3,5-difluorophenyl)-1,2,4-triazole;1-bromo-3-methyl-5-nitrobenzene;5-bromo-1H-1,2,4-triazole;bis(tert-butyl 4-(3-amino-5-methylphenyl)piperazine-1-carboxylate);tert-butyl 4-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperazine-1-carboxylate;tert-butyl 4-(3-methyl-5-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;(3,5-difluorophenyl)boronic acid?
The canonical SMILES for 3-bromo-1-(3,5-difluorophenyl)-1,2,4-triazole;1-bromo-3-methyl-5-nitrobenzene;5-bromo-1H-1,2,4-triazole;bis(tert-butyl 4-(3-amino-5-methylphenyl)piperazine-1-carboxylate);tert-butyl 4-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperazine-1-carboxylate;tert-butyl 4-(3-methyl-5-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;(3,5-difluorophenyl)boronic acid is Brc1ncn[nH]1.CC(C)(C)OC(=O)N1CCCCC1.Cc1cc(Br)cc([N+](=O)[O-])c1.Cc1cc(N)cc(N2CCN(C(=O)OC(C)(C)C)CC2)c1.Cc1cc(N)cc(N2CCN(C(=O)OC(C)(C)C)CC2)c1.Cc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)cc([N+](=O)[O-])c1.Cc1cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)cc(N2CCN(C(=O)OC(C)(C)C)CC2)c1.Fc1cc(F)cc(-n2cnc(Br)n2)c1.OB(O)c1cc(F)cc(F)c1.
What is the InChIKey of 3-bromo-1-(3,5-difluorophenyl)-1,2,4-triazole;1-bromo-3-methyl-5-nitrobenzene;5-bromo-1H-1,2,4-triazole;bis(tert-butyl 4-(3-amino-5-methylphenyl)piperazine-1-carboxylate);tert-butyl 4-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperazine-1-carboxylate;tert-butyl 4-(3-methyl-5-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;(3,5-difluorophenyl)boronic acid?
The InChIKey is TYTJLOOTSWEHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N6O2.C16H23N3O4.2C16H25N3O2.C10H19NO2.C8H4BrF2N3.C7H6BrNO2.C6H5BF2O2.C2H2BrN3/c1-16-9-19(28-22-27-15-32(29-22)21-12-17(25)11-18(26)13-21)14-20(10-16)30-5-7-31(8-6-30)23(33)34-24(2,3)4;1-12-9-13(11-14(10-12)19(21)22)17-5-7-18(8-6-17)15(20)23-16(2,3)4;2*1-12-9-13(17)11-14(10-12)18-5-7-19(8-6-18)15(20)21-16(2,3)4;1-10(2,3)13-9(12)11-7-5-4-6-8-11;9-8-12-4-14(13-8)7-2-5(10)1-6(11)3-7;1-5-2-6(8)4-7(3-5)9(10)11;8-5-1-4(7(10)11)2-6(9)3-5;3-2-4-1-5-6-2/h9-15H,5-8H2,1-4H3,(H,28,29);9-11H,5-8H2,1-4H3;2*9-11H,5-8,17H2,1-4H3;4-8H2,1-3H3;1-4H;2-4H,1H3;1-3,10-11H;1H,(H,4,5,6).
What are the key properties of 3-bromo-1-(3,5-difluorophenyl)-1,2,4-triazole;1-bromo-3-methyl-5-nitrobenzene;5-bromo-1H-1,2,4-triazole;bis(tert-butyl 4-(3-amino-5-methylphenyl)piperazine-1-carboxylate);tert-butyl 4-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperazine-1-carboxylate;tert-butyl 4-(3-methyl-5-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;(3,5-difluorophenyl)boronic acid?
3-bromo-1-(3,5-difluorophenyl)-1,2,4-triazole;1-bromo-3-methyl-5-nitrobenzene;5-bromo-1H-1,2,4-triazole;bis(tert-butyl 4-(3-amino-5-methylphenyl)piperazine-1-carboxylate);tert-butyl 4-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperazine-1-carboxylate;tert-butyl 4-(3-methyl-5-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;(3,5-difluorophenyl)boronic acid has a molecular weight of 2341.91 g/mol, XLogP of 20.48, 11 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(3,5-difluorophenyl)-1,2,4-triazole;1-bromo-3-methyl-5-nitrobenzene;5-bromo-1H-1,2,4-triazole;bis(tert-butyl 4-(3-amino-5-methylphenyl)piperazine-1-carboxylate);tert-butyl 4-[3-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]piperazine-1-carboxylate;tert-butyl 4-(3-methyl-5-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;(3,5-difluorophenyl)boronic acid is sourced from PubChem (CID 161024114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).