5-(butylaminomethyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(4-chloroanilino)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2,4-dimethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2,6-dimethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-thiophen-2-yl-5-[[3-(trifluoromethyl)anilino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C88H81ClF3N25O5S3 — CID 159228859

About 5-(butylaminomethyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(4-chloroanilino)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2,4-dimethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2,6-dimethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-thiophen-2-yl-5-[[3-(trifluoromethyl)anilino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-(butylaminomethyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(4-chloroanilino)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2,4-dimethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2,6-dimethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-thiophen-2-yl-5-[[3-(trifluoromethyl)anilino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 159228859) has the molecular formula C88H81ClF3N25O5S3 and a molecular weight of 1757.43 g/mol. Its IUPAC name is 5-(butylaminomethyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(4-chloroanilino)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2,4-dimethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2,6-dimethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-thiophen-2-yl-5-[[3-(trifluoromethyl)anilino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-(butylaminomethyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(4-chloroanilino)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2,4-dimethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2,6-dimethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-thiophen-2-yl-5-[[3-(trifluoromethyl)anilino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• PubChem CID: 159228859
• Molecular Formula: C88H81ClF3N25O5S3
• Molecular Weight: 1757.43 g/mol
• Exact Mass: 1755.57
• IUPAC Name: 5-(butylaminomethyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(4-chloroanilino)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2,4-dimethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2,6-dimethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-thiophen-2-yl-5-[[3-(trifluoromethyl)anilino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• SMILES: CCCCNCc1cc(=O)n2[nH]c(-c3ccccc3)nc2n1.Cc1ccc(-c2nc3nc(CNc4ccc(Cl)cc4)cc(=O)n3[nH]2)cc1.Cc1ccc(NCc2cc(=O)n3[nH]c(-c4cccs4)nc3n2)c(C)c1.Cc1cccc(C)c1NCc1cc(=O)n2[nH]c(-c3cccs3)nc2n1.O=c1cc(CNc2cccc(C(F)(F)F)c2)nc2nc(-c3cccs3)[nH]n12
• InChI: InChI=1S/C19H16ClN5O.2C18H17N5OS.C17H12F3N5OS.C16H19N5O/c1-12-2-4-13(5-3-12)18-23-19-22-16(10-17(26)25(19)24-18)11-21-15-8-6-14(20)7-9-15;1-11-5-3-6-12(2)16(11)19-10-13-9-15(24)23-18(20-13)21-17(22-23)14-7-4-8-25-14;1-11-5-6-14(12(2)8-11)19-10-13-9-16(24)23-18(20-13)21-17(22-23)15-4-3-7-25-15;18-17(19,20)10-3-1-4-11(7-10)21-9-12-8-14(26)25-16(22-12)23-15(24-25)13-5-2-6-27-13;1-2-3-9-17-11-13-10-14(22)21-16(18-13)19-15(20-21)12-7-5-4-6-8-12/h2-10,21H,11H2,1H3,(H,22,23,24);2*3-9,19H,10H2,1-2H3,(H,20,21,22);1-8,21H,9H2,(H,22,23,24);4-8,10,17H,2-3,9,11H2,1H3,(H,18,19,20)
• InChIKey: KSQFUARWOPLBIL-UHFFFAOYSA-N
• XLogP: 16.16
• TPSA: 375.40 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 28
• Rotatable Bonds: 22
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1757.43
LogP ≤ 5	16.16
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(butylaminomethyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(4-chloroanilino)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2,4-dimethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2,6-dimethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-thiophen-2-yl-5-[[3-(trifluoromethyl)anilino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

The IUPAC name of 5-(butylaminomethyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(4-chloroanilino)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2,4-dimethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2,6-dimethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-thiophen-2-yl-5-[[3-(trifluoromethyl)anilino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 159228859) is 5-(butylaminomethyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(4-chloroanilino)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2,4-dimethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2,6-dimethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-thiophen-2-yl-5-[[3-(trifluoromethyl)anilino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

What is the SMILES notation for 5-(butylaminomethyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(4-chloroanilino)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2,4-dimethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2,6-dimethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-thiophen-2-yl-5-[[3-(trifluoromethyl)anilino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

The canonical SMILES for 5-(butylaminomethyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(4-chloroanilino)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2,4-dimethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2,6-dimethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-thiophen-2-yl-5-[[3-(trifluoromethyl)anilino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CCCCNCc1cc(=O)n2[nH]c(-c3ccccc3)nc2n1.Cc1ccc(-c2nc3nc(CNc4ccc(Cl)cc4)cc(=O)n3[nH]2)cc1.Cc1ccc(NCc2cc(=O)n3[nH]c(-c4cccs4)nc3n2)c(C)c1.Cc1cccc(C)c1NCc1cc(=O)n2[nH]c(-c3cccs3)nc2n1.O=c1cc(CNc2cccc(C(F)(F)F)c2)nc2nc(-c3cccs3)[nH]n12.

What is the InChIKey of 5-(butylaminomethyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(4-chloroanilino)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2,4-dimethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2,6-dimethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-thiophen-2-yl-5-[[3-(trifluoromethyl)anilino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

The InChIKey is KSQFUARWOPLBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O.2C18H17N5OS.C17H12F3N5OS.C16H19N5O/c1-12-2-4-13(5-3-12)18-23-19-22-16(10-17(26)25(19)24-18)11-21-15-8-6-14(20)7-9-15;1-11-5-3-6-12(2)16(11)19-10-13-9-15(24)23-18(20-13)21-17(22-23)14-7-4-8-25-14;1-11-5-6-14(12(2)8-11)19-10-13-9-16(24)23-18(20-13)21-17(22-23)15-4-3-7-25-15;18-17(19,20)10-3-1-4-11(7-10)21-9-12-8-14(26)25-16(22-12)23-15(24-25)13-5-2-6-27-13;1-2-3-9-17-11-13-10-14(22)21-16(18-13)19-15(20-21)12-7-5-4-6-8-12/h2-10,21H,11H2,1H3,(H,22,23,24);2*3-9,19H,10H2,1-2H3,(H,20,21,22);1-8,21H,9H2,(H,22,23,24);4-8,10,17H,2-3,9,11H2,1H3,(H,18,19,20).

What are the key properties of 5-(butylaminomethyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(4-chloroanilino)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2,4-dimethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2,6-dimethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-thiophen-2-yl-5-[[3-(trifluoromethyl)anilino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

5-(butylaminomethyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(4-chloroanilino)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2,4-dimethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2,6-dimethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-thiophen-2-yl-5-[[3-(trifluoromethyl)anilino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 1757.43 g/mol, XLogP of 16.16, 22 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(butylaminomethyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(4-chloroanilino)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2,4-dimethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2,6-dimethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-thiophen-2-yl-5-[[3-(trifluoromethyl)anilino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 159228859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).