N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-(3-ethynylphenyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-1,1,1-trifluoro-2-methylbut-3-yn-2-ol

C55H38BrCl3F3N15O — CID 167701235

About N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-(3-ethynylphenyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-1,1,1-trifluoro-2-methylbut-3-yn-2-ol

N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-(3-ethynylphenyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-1,1,1-trifluoro-2-methylbut-3-yn-2-ol (PubChem CID 167701235) has the molecular formula C55H38BrCl3F3N15O and a molecular weight of 1168.27 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-(3-ethynylphenyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-1,1,1-trifluoro-2-methylbut-3-yn-2-ol.

Molecular Properties

• Compound Name: N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-(3-ethynylphenyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-1,1,1-trifluoro-2-methylbut-3-yn-2-ol
• PubChem CID: 167701235
• Molecular Formula: C55H38BrCl3F3N15O
• Molecular Weight: 1168.27 g/mol
• Exact Mass: 1165.16
• IUPAC Name: N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-(3-ethynylphenyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-1,1,1-trifluoro-2-methylbut-3-yn-2-ol
• SMILES: C#Cc1cccc(N(C)c2nc3nncn3c3cc(Cl)ccc23)c1.CN(c1cccc(Br)c1)c1nc2nncn2c2cc(Cl)ccc12.CN(c1cccc(C#CC(C)(O)C(F)(F)F)c1)c1nc2nncn2c2cc(Cl)ccc12
• InChI: InChI=1S/C21H15ClF3N5O.C18H12ClN5.C16H11BrClN5/c1-20(31,21(23,24)25)9-8-13-4-3-5-15(10-13)29(2)18-16-7-6-14(22)11-17(16)30-12-26-28-19(30)27-18;1-3-12-5-4-6-14(9-12)23(2)17-15-8-7-13(19)10-16(15)24-11-20-22-18(24)21-17;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/h3-7,10-12,31H,1-2H3;1,4-11H,2H3;2-9H,1H3
• InChIKey: YKNCDCRPXYQLGM-UHFFFAOYSA-N
• XLogP: 12.51
• TPSA: 159.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1168.27
LogP ≤ 5	12.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', '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-(3-ethynylphenyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-1,1,1-trifluoro-2-methylbut-3-yn-2-ol?

The IUPAC name of N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-(3-ethynylphenyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-1,1,1-trifluoro-2-methylbut-3-yn-2-ol (CID 167701235) is N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-(3-ethynylphenyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-1,1,1-trifluoro-2-methylbut-3-yn-2-ol.

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-(3-ethynylphenyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-1,1,1-trifluoro-2-methylbut-3-yn-2-ol?

The canonical SMILES for N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-(3-ethynylphenyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-1,1,1-trifluoro-2-methylbut-3-yn-2-ol is C#Cc1cccc(N(C)c2nc3nncn3c3cc(Cl)ccc23)c1.CN(c1cccc(Br)c1)c1nc2nncn2c2cc(Cl)ccc12.CN(c1cccc(C#CC(C)(O)C(F)(F)F)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-(3-ethynylphenyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-1,1,1-trifluoro-2-methylbut-3-yn-2-ol?

The InChIKey is YKNCDCRPXYQLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N5O.C18H12ClN5.C16H11BrClN5/c1-20(31,21(23,24)25)9-8-13-4-3-5-15(10-13)29(2)18-16-7-6-14(22)11-17(16)30-12-26-28-19(30)27-18;1-3-12-5-4-6-14(9-12)23(2)17-15-8-7-13(19)10-16(15)24-11-20-22-18(24)21-17;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/h3-7,10-12,31H,1-2H3;1,4-11H,2H3;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-(3-ethynylphenyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-1,1,1-trifluoro-2-methylbut-3-yn-2-ol?

N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-(3-ethynylphenyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-1,1,1-trifluoro-2-methylbut-3-yn-2-ol has a molecular weight of 1168.27 g/mol, XLogP of 12.51, 6 rotatable bonds, 1 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-(3-ethynylphenyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-1,1,1-trifluoro-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 167701235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).