3-(3-bromophenyl)-1-methylpyrazole;5-(3-bromophenyl)-1H-pyrazole;deuterio(fluoro)methane;2,4-ditert-butyl-6-chloro-1,3,5-triazine;2,4-ditert-butyl-6-[3-(1-methylpyrazol-3-yl)phenyl]-1,3,5-triazine;1-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole;oxolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,4,6-trichloro-1,3,5-triazine

C87H117B3Br2Cl4FN17O7 — CID 160558926

About 3-(3-bromophenyl)-1-methylpyrazole;5-(3-bromophenyl)-1H-pyrazole;deuterio(fluoro)methane;2,4-ditert-butyl-6-chloro-1,3,5-triazine;2,4-ditert-butyl-6-[3-(1-methylpyrazol-3-yl)phenyl]-1,3,5-triazine;1-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole;oxolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,4,6-trichloro-1,3,5-triazine

3-(3-bromophenyl)-1-methylpyrazole;5-(3-bromophenyl)-1H-pyrazole;deuterio(fluoro)methane;2,4-ditert-butyl-6-chloro-1,3,5-triazine;2,4-ditert-butyl-6-[3-(1-methylpyrazol-3-yl)phenyl]-1,3,5-triazine;1-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole;oxolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,4,6-trichloro-1,3,5-triazine (PubChem CID 160558926) has the molecular formula C87H117B3Br2Cl4FN17O7 and a molecular weight of 1867.07 g/mol. Its IUPAC name is 3-(3-bromophenyl)-1-methylpyrazole;5-(3-bromophenyl)-1H-pyrazole;deuterio(fluoro)methane;2,4-ditert-butyl-6-chloro-1,3,5-triazine;2,4-ditert-butyl-6-[3-(1-methylpyrazol-3-yl)phenyl]-1,3,5-triazine;1-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole;oxolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,4,6-trichloro-1,3,5-triazine.

Molecular Properties

• Compound Name: 3-(3-bromophenyl)-1-methylpyrazole;5-(3-bromophenyl)-1H-pyrazole;deuterio(fluoro)methane;2,4-ditert-butyl-6-chloro-1,3,5-triazine;2,4-ditert-butyl-6-[3-(1-methylpyrazol-3-yl)phenyl]-1,3,5-triazine;1-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole;oxolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,4,6-trichloro-1,3,5-triazine
• PubChem CID: 160558926
• Molecular Formula: C87H117B3Br2Cl4FN17O7
• Molecular Weight: 1867.07 g/mol
• Exact Mass: 1862.68
• IUPAC Name: 3-(3-bromophenyl)-1-methylpyrazole;5-(3-bromophenyl)-1H-pyrazole;deuterio(fluoro)methane;2,4-ditert-butyl-6-chloro-1,3,5-triazine;2,4-ditert-butyl-6-[3-(1-methylpyrazol-3-yl)phenyl]-1,3,5-triazine;1-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole;oxolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,4,6-trichloro-1,3,5-triazine
• SMILES: Brc1cccc(-c2ccn[nH]2)c1.C1CCOC1.CC(C)(C)c1nc(Cl)nc(C(C)(C)C)n1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Clc1nc(Cl)nc(Cl)n1.Cn1ccc(-c2cccc(-c3nc(C(C)(C)C)nc(C(C)(C)C)n3)c2)n1.Cn1ccc(-c2cccc(B3OC(C)(C)C(C)(C)O3)c2)n1.Cn1ccc(-c2cccc(Br)c2)n1.[2H]CF
• InChI: InChI=1S/C21H27N5.C16H21BN2O2.C12H24B2O4.C11H18ClN3.C10H9BrN2.C9H7BrN2.C4H8O.C3Cl3N3.CH3F/c1-20(2,3)18-22-17(23-19(24-18)21(4,5)6)15-10-8-9-14(13-15)16-11-12-26(7)25-16;1-15(2)16(3,4)21-17(20-15)13-8-6-7-12(11-13)14-9-10-19(5)18-14;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-10(2,3)7-13-8(11(4,5)6)15-9(12)14-7;1-13-6-5-10(12-13)8-3-2-4-9(11)7-8;10-8-3-1-2-7(6-8)9-4-5-11-12-9;1-2-4-5-3-1;4-1-7-2(5)9-3(6)8-1;1-2/h8-13H,1-7H3;6-11H,1-5H3;1-8H3;1-6H3;2-7H,1H3;1-6H,(H,11,12);1-4H2;;1H3/i;;;;;;;;1D
• InChIKey: QZBADPFXDRWXNV-HDXUJGPXSA-N
• XLogP: 21.19
• TPSA: 262.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 7
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1867.07
LogP ≤ 5	21.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-1-methylpyrazole;5-(3-bromophenyl)-1H-pyrazole;deuterio(fluoro)methane;2,4-ditert-butyl-6-chloro-1,3,5-triazine;2,4-ditert-butyl-6-[3-(1-methylpyrazol-3-yl)phenyl]-1,3,5-triazine;1-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole;oxolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,4,6-trichloro-1,3,5-triazine?

The IUPAC name of 3-(3-bromophenyl)-1-methylpyrazole;5-(3-bromophenyl)-1H-pyrazole;deuterio(fluoro)methane;2,4-ditert-butyl-6-chloro-1,3,5-triazine;2,4-ditert-butyl-6-[3-(1-methylpyrazol-3-yl)phenyl]-1,3,5-triazine;1-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole;oxolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,4,6-trichloro-1,3,5-triazine (CID 160558926) is 3-(3-bromophenyl)-1-methylpyrazole;5-(3-bromophenyl)-1H-pyrazole;deuterio(fluoro)methane;2,4-ditert-butyl-6-chloro-1,3,5-triazine;2,4-ditert-butyl-6-[3-(1-methylpyrazol-3-yl)phenyl]-1,3,5-triazine;1-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole;oxolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,4,6-trichloro-1,3,5-triazine.

What is the SMILES notation for 3-(3-bromophenyl)-1-methylpyrazole;5-(3-bromophenyl)-1H-pyrazole;deuterio(fluoro)methane;2,4-ditert-butyl-6-chloro-1,3,5-triazine;2,4-ditert-butyl-6-[3-(1-methylpyrazol-3-yl)phenyl]-1,3,5-triazine;1-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole;oxolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,4,6-trichloro-1,3,5-triazine?

The canonical SMILES for 3-(3-bromophenyl)-1-methylpyrazole;5-(3-bromophenyl)-1H-pyrazole;deuterio(fluoro)methane;2,4-ditert-butyl-6-chloro-1,3,5-triazine;2,4-ditert-butyl-6-[3-(1-methylpyrazol-3-yl)phenyl]-1,3,5-triazine;1-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole;oxolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,4,6-trichloro-1,3,5-triazine is Brc1cccc(-c2ccn[nH]2)c1.C1CCOC1.CC(C)(C)c1nc(Cl)nc(C(C)(C)C)n1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Clc1nc(Cl)nc(Cl)n1.Cn1ccc(-c2cccc(-c3nc(C(C)(C)C)nc(C(C)(C)C)n3)c2)n1.Cn1ccc(-c2cccc(B3OC(C)(C)C(C)(C)O3)c2)n1.Cn1ccc(-c2cccc(Br)c2)n1.[2H]CF.

What is the InChIKey of 3-(3-bromophenyl)-1-methylpyrazole;5-(3-bromophenyl)-1H-pyrazole;deuterio(fluoro)methane;2,4-ditert-butyl-6-chloro-1,3,5-triazine;2,4-ditert-butyl-6-[3-(1-methylpyrazol-3-yl)phenyl]-1,3,5-triazine;1-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole;oxolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,4,6-trichloro-1,3,5-triazine?

The InChIKey is QZBADPFXDRWXNV-HDXUJGPXSA-N. The full InChI is InChI=1S/C21H27N5.C16H21BN2O2.C12H24B2O4.C11H18ClN3.C10H9BrN2.C9H7BrN2.C4H8O.C3Cl3N3.CH3F/c1-20(2,3)18-22-17(23-19(24-18)21(4,5)6)15-10-8-9-14(13-15)16-11-12-26(7)25-16;1-15(2)16(3,4)21-17(20-15)13-8-6-7-12(11-13)14-9-10-19(5)18-14;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-10(2,3)7-13-8(11(4,5)6)15-9(12)14-7;1-13-6-5-10(12-13)8-3-2-4-9(11)7-8;10-8-3-1-2-7(6-8)9-4-5-11-12-9;1-2-4-5-3-1;4-1-7-2(5)9-3(6)8-1;1-2/h8-13H,1-7H3;6-11H,1-5H3;1-8H3;1-6H3;2-7H,1H3;1-6H,(H,11,12);1-4H2;;1H3/i;;;;;;;;1D.

What are the key properties of 3-(3-bromophenyl)-1-methylpyrazole;5-(3-bromophenyl)-1H-pyrazole;deuterio(fluoro)methane;2,4-ditert-butyl-6-chloro-1,3,5-triazine;2,4-ditert-butyl-6-[3-(1-methylpyrazol-3-yl)phenyl]-1,3,5-triazine;1-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole;oxolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,4,6-trichloro-1,3,5-triazine?

3-(3-bromophenyl)-1-methylpyrazole;5-(3-bromophenyl)-1H-pyrazole;deuterio(fluoro)methane;2,4-ditert-butyl-6-chloro-1,3,5-triazine;2,4-ditert-butyl-6-[3-(1-methylpyrazol-3-yl)phenyl]-1,3,5-triazine;1-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole;oxolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,4,6-trichloro-1,3,5-triazine has a molecular weight of 1867.07 g/mol, XLogP of 21.19, 7 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-bromophenyl)-1-methylpyrazole;5-(3-bromophenyl)-1H-pyrazole;deuterio(fluoro)methane;2,4-ditert-butyl-6-chloro-1,3,5-triazine;2,4-ditert-butyl-6-[3-(1-methylpyrazol-3-yl)phenyl]-1,3,5-triazine;1-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole;oxolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,4,6-trichloro-1,3,5-triazine is sourced from PubChem (CID 160558926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).