5-[[benzyl(2-hydroxyethyl)amino]methyl]-2-phenyl-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-[(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;5-[(2-methylanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C93H93N25O6S2 — CID 158707862

About 5-[[benzyl(2-hydroxyethyl)amino]methyl]-2-phenyl-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-[(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;5-[(2-methylanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-[[benzyl(2-hydroxyethyl)amino]methyl]-2-phenyl-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-[(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;5-[(2-methylanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 158707862) has the molecular formula C93H93N25O6S2 and a molecular weight of 1721.07 g/mol. Its IUPAC name is 5-[[benzyl(2-hydroxyethyl)amino]methyl]-2-phenyl-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-[(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;5-[(2-methylanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-[[benzyl(2-hydroxyethyl)amino]methyl]-2-phenyl-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-[(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;5-[(2-methylanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• PubChem CID: 158707862
• Molecular Formula: C93H93N25O6S2
• Molecular Weight: 1721.07 g/mol
• Exact Mass: 1719.72
• IUPAC Name: 5-[[benzyl(2-hydroxyethyl)amino]methyl]-2-phenyl-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-[(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;5-[(2-methylanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• SMILES: CCCCNCc1cc(=O)n2[nH]c(-c3ccccc3)nc2n1.Cc1ccc(NCc2cc(=O)n3[nH]c(-c4cccs4)nc3n2)c(C)c1.Cc1cccc(-c2nc3nc(CNc4ccccc4C)cc(=O)n3[nH]2)c1.Cc1cccc(C)c1NCc1cc(=O)n2[nH]c(-c3cccs3)nc2n1.O=c1cc(CN(CCO)Cc2ccccc2)nc2nc(-c3ccccc3)[nH]n12
• InChI: InChI=1S/C21H21N5O2.C20H19N5O.2C18H17N5OS.C16H19N5O/c27-12-11-25(14-16-7-3-1-4-8-16)15-18-13-19(28)26-21(22-18)23-20(24-26)17-9-5-2-6-10-17;1-13-6-5-8-15(10-13)19-23-20-22-16(11-18(26)25(20)24-19)12-21-17-9-4-3-7-14(17)2;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;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/h1-10,13,27H,11-12,14-15H2,(H,22,23,24);3-11,21H,12H2,1-2H3,(H,22,23,24);2*3-9,19H,10H2,1-2H3,(H,20,21,22);4-8,10,17H,2-3,9,11H2,1H3,(H,18,19,20)
• InChIKey: IIIOOFCONGWAPM-UHFFFAOYSA-N
• XLogP: 14.12
• TPSA: 386.84 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 28
• Rotatable Bonds: 25
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1721.07
LogP ≤ 5	14.12
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-[[benzyl(2-hydroxyethyl)amino]methyl]-2-phenyl-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-[(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;5-[(2-methylanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

The IUPAC name of 5-[[benzyl(2-hydroxyethyl)amino]methyl]-2-phenyl-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-[(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;5-[(2-methylanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 158707862) is 5-[[benzyl(2-hydroxyethyl)amino]methyl]-2-phenyl-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-[(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;5-[(2-methylanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

What is the SMILES notation for 5-[[benzyl(2-hydroxyethyl)amino]methyl]-2-phenyl-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-[(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;5-[(2-methylanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

The canonical SMILES for 5-[[benzyl(2-hydroxyethyl)amino]methyl]-2-phenyl-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-[(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;5-[(2-methylanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CCCCNCc1cc(=O)n2[nH]c(-c3ccccc3)nc2n1.Cc1ccc(NCc2cc(=O)n3[nH]c(-c4cccs4)nc3n2)c(C)c1.Cc1cccc(-c2nc3nc(CNc4ccccc4C)cc(=O)n3[nH]2)c1.Cc1cccc(C)c1NCc1cc(=O)n2[nH]c(-c3cccs3)nc2n1.O=c1cc(CN(CCO)Cc2ccccc2)nc2nc(-c3ccccc3)[nH]n12.

What is the InChIKey of 5-[[benzyl(2-hydroxyethyl)amino]methyl]-2-phenyl-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-[(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;5-[(2-methylanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

The InChIKey is IIIOOFCONGWAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2.C20H19N5O.2C18H17N5OS.C16H19N5O/c27-12-11-25(14-16-7-3-1-4-8-16)15-18-13-19(28)26-21(22-18)23-20(24-26)17-9-5-2-6-10-17;1-13-6-5-8-15(10-13)19-23-20-22-16(11-18(26)25(20)24-19)12-21-17-9-4-3-7-14(17)2;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;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/h1-10,13,27H,11-12,14-15H2,(H,22,23,24);3-11,21H,12H2,1-2H3,(H,22,23,24);2*3-9,19H,10H2,1-2H3,(H,20,21,22);4-8,10,17H,2-3,9,11H2,1H3,(H,18,19,20).

What are the key properties of 5-[[benzyl(2-hydroxyethyl)amino]methyl]-2-phenyl-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-[(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;5-[(2-methylanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

5-[[benzyl(2-hydroxyethyl)amino]methyl]-2-phenyl-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-[(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;5-[(2-methylanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 1721.07 g/mol, XLogP of 14.12, 25 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[benzyl(2-hydroxyethyl)amino]methyl]-2-phenyl-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-[(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;5-[(2-methylanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 158707862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).