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

C103H125BBr4F4N26O11 — CID 158148212

IUPACbis(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
SMILESBrc1ncn[nH]1.C1CCN(C2COC2)CC1.Cc1cc(Br)cc([N+](=O)[O-])c1.Cc1cc(N)cc(N2CCN(C3COC3)CC2)c1.Cc1cc(N)cc(N2CCN(C3COC3)CC2)c1.Cc1cc(N2CCN(C3COC3)CC2)cc([N+](=O)[O-])c1.Cc1cc(Nc2ncn(-c3cccc(F)c3)n2)cc(N2CCN(C3COC3)CC2)c1.Fc1cccc(-n2cnc(Br)n2)c1.Fc1cccc(-n2cnc(Br)n2)c1.OB(O)c1cccc(F)c1
InChIInChI=1S/C22H25FN6O.C14H19N3O3.2C14H21N3O.2C8H5BrFN3.C8H15NO.C7H6BrNO2.C6H6BFO2.C2H2BrN3/c1-16-9-18(25-22-24-15-29(26-22)19-4-2-3-17(23)11-19)12-20(10-16)27-5-7-28(8-6-27)21-13-30-14-21;1-11-6-12(8-13(7-11)17(18)19)15-2-4-16(5-3-15)14-9-20-10-14;2*1-11-6-12(15)8-13(7-11)16-2-4-17(5-3-16)14-9-18-10-14;2*9-8-11-5-13(12-8)7-3-1-2-6(10)4-7;1-2-4-9(5-3-1)8-6-10-7-8;1-5-2-6(8)4-7(3-5)9(10)11;8-6-3-1-2-5(4-6)7(9)10;3-2-4-1-5-6-2/h2-4,9-12,15,21H,5-8,13-14H2,1H3,(H,25,26);6-8,14H,2-5,9-10H2,1H3;2*6-8,14H,2-5,9-10,15H2,1H3;2*1-5H;8H,1-7H2;2-4H,1H3;1-4,9-10H;1H,(H,4,5,6)
InChIKeyFUTVUNJJAKENLD-UHFFFAOYSA-N
MW2309.72 g/mol
LogP14.55
Rot. Bonds17

About 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

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 (PubChem CID 158148212) has the molecular formula C103H125BBr4F4N26O11 and a molecular weight of 2309.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(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
PubChem CID158148212
Molecular FormulaC103H125BBr4F4N26O11
Molecular Weight2309.72 g/mol
Exact Mass2304.68
IUPAC Namebis(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
SMILESBrc1ncn[nH]1.C1CCN(C2COC2)CC1.Cc1cc(Br)cc([N+](=O)[O-])c1.Cc1cc(N)cc(N2CCN(C3COC3)CC2)c1.Cc1cc(N)cc(N2CCN(C3COC3)CC2)c1.Cc1cc(N2CCN(C3COC3)CC2)cc([N+](=O)[O-])c1.Cc1cc(Nc2ncn(-c3cccc(F)c3)n2)cc(N2CCN(C3COC3)CC2)c1.Fc1cccc(-n2cnc(Br)n2)c1.Fc1cccc(-n2cnc(Br)n2)c1.OB(O)c1cccc(F)c1
InChIInChI=1S/C22H25FN6O.C14H19N3O3.2C14H21N3O.2C8H5BrFN3.C8H15NO.C7H6BrNO2.C6H6BFO2.C2H2BrN3/c1-16-9-18(25-22-24-15-29(26-22)19-4-2-3-17(23)11-19)12-20(10-16)27-5-7-28(8-6-27)21-13-30-14-21;1-11-6-12(8-13(7-11)17(18)19)15-2-4-16(5-3-15)14-9-20-10-14;2*1-11-6-12(15)8-13(7-11)16-2-4-17(5-3-16)14-9-18-10-14;2*9-8-11-5-13(12-8)7-3-1-2-6(10)4-7;1-2-4-9(5-3-1)8-6-10-7-8;1-5-2-6(8)4-7(3-5)9(10)11;8-6-3-1-2-5(4-6)7(9)10;3-2-4-1-5-6-2/h2-4,9-12,15,21H,5-8,13-14H2,1H3,(H,25,26);6-8,14H,2-5,9-10H2,1H3;2*6-8,14H,2-5,9-10,15H2,1H3;2*1-5H;8H,1-7H2;2-4H,1H3;1-4,9-10H;1H,(H,4,5,6)
InChIKeyFUTVUNJJAKENLD-UHFFFAOYSA-N
XLogP14.55
TPSA399.82 Ų
H-Bond Donors6
H-Bond Acceptors34
Rotatable Bonds17
Heavy Atoms149
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002309.72
LogP ≤ 514.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'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 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 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
1-bromo-3-cyclopropyl-5-nitrobenzene;3-bromo-1-(3,5-difluorophenyl)-1,2,4-triazole;cyclopropylboronic acid;1-(3-cyclopropyl-5-nitrophenyl)-4-(oxetan-3-yl)piperazine;3-cyclopropyl-5-[4-(oxetan-3-yl)piperazin-1-yl]aniline;N-[3-cyclopropyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine;1,3-dibromo-5-nitrobenzene;1-(oxetan-3-yl)piperazine
CID 158009379
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-ethyl-5-nitrobenzene;1-(3,5-difluorophenyl)-N-[3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;ethane;1-(3-ethyl-5-nitrophenyl)-4-(oxetan-3-yl)piperazine;3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]aniline;1-(oxetan-3-yl)piperazine
CID 158863303
1-bromo-3-ethyl-5-nitrobenzene;1-(3,5-difluorophenyl)-N-[3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;1-(3-ethyl-5-nitrophenyl)-4-(oxetan-3-yl)piperazine;3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]aniline;1-(oxetan-3-yl)piperazine
CID 159135908
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
1-bromo-3-fluoro-5-methylbenzene;bis(1-(3-bromo-5-methylphenyl)-4-methylpiperazine);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 160077559
1-bromo-3-methyl-5-nitrobenzene;5-bromo-1H-1,2,4-triazole;bis(2-(3-bromo-1,2,4-triazol-1-yl)pyrazine);2-chloropyrazine;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 160303603
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Brc1ncn[nH]1.C1CCN(C2COC2)CC1.Cc1cc(Br)cc([N+](=O)[O-])c1.Cc1cc(N)cc(N2CCN(C3COC3)CC2)c1.Cc1cc(N)cc(N2CCN(C3COC3)CC2)c1.Cc1cc(N2CCN(C3COC3)CC2)cc([N+](=O)[O-])c1.Cc1cc(Nc2ncn(-c3cccc(F)c3)n2)cc(N2CCN(C3COC3)CC2)c1.Fc1cccc(-n2cnc(Br)n2)c1.Fc1cccc(-n2cnc(Br)n2)c1.OB(O)c1cccc(F)c1.
What is the InChIKey of 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?
The InChIKey is FUTVUNJJAKENLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O.C14H19N3O3.2C14H21N3O.2C8H5BrFN3.C8H15NO.C7H6BrNO2.C6H6BFO2.C2H2BrN3/c1-16-9-18(25-22-24-15-29(26-22)19-4-2-3-17(23)11-19)12-20(10-16)27-5-7-28(8-6-27)21-13-30-14-21;1-11-6-12(8-13(7-11)17(18)19)15-2-4-16(5-3-15)14-9-20-10-14;2*1-11-6-12(15)8-13(7-11)16-2-4-17(5-3-16)14-9-18-10-14;2*9-8-11-5-13(12-8)7-3-1-2-6(10)4-7;1-2-4-9(5-3-1)8-6-10-7-8;1-5-2-6(8)4-7(3-5)9(10)11;8-6-3-1-2-5(4-6)7(9)10;3-2-4-1-5-6-2/h2-4,9-12,15,21H,5-8,13-14H2,1H3,(H,25,26);6-8,14H,2-5,9-10H2,1H3;2*6-8,14H,2-5,9-10,15H2,1H3;2*1-5H;8H,1-7H2;2-4H,1H3;1-4,9-10H;1H,(H,4,5,6).
What are the key properties of 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?
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 has a molecular weight of 2309.72 g/mol, XLogP of 14.55, 17 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158148212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).