N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-(4-morpholin-4-ylphenyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine

C58H58BBrCl2N12O4 — CID 167636265

About N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-(4-morpholin-4-ylphenyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine

N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-(4-morpholin-4-ylphenyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine (PubChem CID 167636265) has the molecular formula C58H58BBrCl2N12O4 and a molecular weight of 1148.80 g/mol. Its IUPAC name is N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-(4-morpholin-4-ylphenyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine.

Molecular Properties

• Compound Name: N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-(4-morpholin-4-ylphenyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
• PubChem CID: 167636265
• Molecular Formula: C58H58BBrCl2N12O4
• Molecular Weight: 1148.80 g/mol
• Exact Mass: 1146.34
• IUPAC Name: N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-(4-morpholin-4-ylphenyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
• SMILES: CC1(C)OB(c2ccc(N3CCOCC3)cc2)OC1(C)C.CN(c1cccc(-c2ccc(N3CCOCC3)cc2)c1)c1nc2nncn2c2cc(Cl)ccc12.CN(c1cccc(Br)c1)c1nc2nncn2c2cc(Cl)ccc12
• InChI: InChI=1S/C26H23ClN6O.C16H24BNO3.C16H11BrClN5/c1-31(25-23-10-7-20(27)16-24(23)33-17-28-30-26(33)29-25)22-4-2-3-19(15-22)18-5-8-21(9-6-18)32-11-13-34-14-12-32;1-15(2)16(3,4)21-17(20-15)13-5-7-14(8-6-13)18-9-11-19-12-10-18;1-22(12-4-2-3-10(17)7-12)15-13-6-5-11(18)8-14(13)23-9-19-21-16(23)20-15/h2-10,15-17H,11-14H2,1H3;5-8H,9-12H2,1-4H3;2-9H,1H3
• InChIKey: ONDYXWRSTRFAQW-UHFFFAOYSA-N
• XLogP: 11.49
• TPSA: 136.04 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1148.80
LogP ≤ 5	11.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-(4-morpholin-4-ylphenyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine?

The IUPAC name of N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-(4-morpholin-4-ylphenyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine (CID 167636265) is N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-(4-morpholin-4-ylphenyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine.

What is the SMILES notation for N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-(4-morpholin-4-ylphenyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine?

The canonical SMILES for N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-(4-morpholin-4-ylphenyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine is CC1(C)OB(c2ccc(N3CCOCC3)cc2)OC1(C)C.CN(c1cccc(-c2ccc(N3CCOCC3)cc2)c1)c1nc2nncn2c2cc(Cl)ccc12.CN(c1cccc(Br)c1)c1nc2nncn2c2cc(Cl)ccc12.

What is the InChIKey of N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-(4-morpholin-4-ylphenyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine?

The InChIKey is ONDYXWRSTRFAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN6O.C16H24BNO3.C16H11BrClN5/c1-31(25-23-10-7-20(27)16-24(23)33-17-28-30-26(33)29-25)22-4-2-3-19(15-22)18-5-8-21(9-6-18)32-11-13-34-14-12-32;1-15(2)16(3,4)21-17(20-15)13-5-7-14(8-6-13)18-9-11-19-12-10-18;1-22(12-4-2-3-10(17)7-12)15-13-6-5-11(18)8-14(13)23-9-19-21-16(23)20-15/h2-10,15-17H,11-14H2,1H3;5-8H,9-12H2,1-4H3;2-9H,1H3.

What are the key properties of N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-(4-morpholin-4-ylphenyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine?

N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-(4-morpholin-4-ylphenyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine has a molecular weight of 1148.80 g/mol, XLogP of 11.49, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-(4-morpholin-4-ylphenyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine is sourced from PubChem (CID 167636265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).