5-[[benzyl(2-hydroxyethyl)amino]methyl]-2-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(4-chloroanilino)methyl]-2-(3,4-difluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2-ethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2-fluoroanilino)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(3-methylanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C96H84Cl2F3N25O6S — CID 159389434

About 5-[[benzyl(2-hydroxyethyl)amino]methyl]-2-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(4-chloroanilino)methyl]-2-(3,4-difluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2-ethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2-fluoroanilino)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(3-methylanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-[[benzyl(2-hydroxyethyl)amino]methyl]-2-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(4-chloroanilino)methyl]-2-(3,4-difluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2-ethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2-fluoroanilino)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(3-methylanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 159389434) has the molecular formula C96H84Cl2F3N25O6S and a molecular weight of 1843.86 g/mol. Its IUPAC name is 5-[[benzyl(2-hydroxyethyl)amino]methyl]-2-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(4-chloroanilino)methyl]-2-(3,4-difluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2-ethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2-fluoroanilino)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(3-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-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(4-chloroanilino)methyl]-2-(3,4-difluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2-ethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2-fluoroanilino)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(3-methylanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• PubChem CID: 159389434
• Molecular Formula: C96H84Cl2F3N25O6S
• Molecular Weight: 1843.86 g/mol
• Exact Mass: 1841.61
• IUPAC Name: 5-[[benzyl(2-hydroxyethyl)amino]methyl]-2-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(4-chloroanilino)methyl]-2-(3,4-difluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2-ethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2-fluoroanilino)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(3-methylanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• SMILES: CCc1ccccc1NCc1cc(=O)n2[nH]c(-c3cccs3)nc2n1.Cc1ccc(-c2nc3nc(CNc4ccccc4F)cc(=O)n3[nH]2)cc1.Cc1cccc(NCc2cc(=O)n3[nH]c(-c4cccc(C)c4)nc3n2)c1.O=c1cc(CN(CCO)Cc2ccccc2)nc2nc(-c3ccc(Cl)cc3)[nH]n12.O=c1cc(CNc2ccc(Cl)cc2)nc2nc(-c3ccc(F)c(F)c3)[nH]n12
• InChI: InChI=1S/C21H20ClN5O2.C20H19N5O.C19H16FN5O.C18H12ClF2N5O.C18H17N5OS/c22-17-8-6-16(7-9-17)20-24-21-23-18(12-19(29)27(21)25-20)14-26(10-11-28)13-15-4-2-1-3-5-15;1-13-5-3-7-15(9-13)19-23-20-22-17(11-18(26)25(20)24-19)12-21-16-8-4-6-14(2)10-16;1-12-6-8-13(9-7-12)18-23-19-22-14(10-17(26)25(19)24-18)11-21-16-5-3-2-4-15(16)20;19-11-2-4-12(5-3-11)22-9-13-8-16(27)26-18(23-13)24-17(25-26)10-1-6-14(20)15(21)7-10;1-2-12-6-3-4-7-14(12)19-11-13-10-16(24)23-18(20-13)21-17(22-23)15-8-5-9-25-15/h1-9,12,28H,10-11,13-14H2,(H,23,24,25);3-11,21H,12H2,1-2H3,(H,22,23,24);2-10,21H,11H2,1H3,(H,22,23,24);1-8,22H,9H2,(H,23,24,25);3-10,19H,2,11H2,1H3,(H,20,21,22)
• InChIKey: LLXQTGXBBSHEPR-UHFFFAOYSA-N
• XLogP: 16.14
• TPSA: 386.84 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 27
• Rotatable Bonds: 24
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1843.86
LogP ≤ 5	16.14
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 5-[[benzyl(2-hydroxyethyl)amino]methyl]-2-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(4-chloroanilino)methyl]-2-(3,4-difluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2-ethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2-fluoroanilino)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(3-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-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(4-chloroanilino)methyl]-2-(3,4-difluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2-ethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2-fluoroanilino)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(3-methylanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 159389434) is 5-[[benzyl(2-hydroxyethyl)amino]methyl]-2-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(4-chloroanilino)methyl]-2-(3,4-difluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2-ethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2-fluoroanilino)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(3-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-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(4-chloroanilino)methyl]-2-(3,4-difluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2-ethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2-fluoroanilino)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(3-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-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(4-chloroanilino)methyl]-2-(3,4-difluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2-ethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2-fluoroanilino)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(3-methylanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CCc1ccccc1NCc1cc(=O)n2[nH]c(-c3cccs3)nc2n1.Cc1ccc(-c2nc3nc(CNc4ccccc4F)cc(=O)n3[nH]2)cc1.Cc1cccc(NCc2cc(=O)n3[nH]c(-c4cccc(C)c4)nc3n2)c1.O=c1cc(CN(CCO)Cc2ccccc2)nc2nc(-c3ccc(Cl)cc3)[nH]n12.O=c1cc(CNc2ccc(Cl)cc2)nc2nc(-c3ccc(F)c(F)c3)[nH]n12.

What is the InChIKey of 5-[[benzyl(2-hydroxyethyl)amino]methyl]-2-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(4-chloroanilino)methyl]-2-(3,4-difluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2-ethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2-fluoroanilino)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(3-methylanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

The InChIKey is LLXQTGXBBSHEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O2.C20H19N5O.C19H16FN5O.C18H12ClF2N5O.C18H17N5OS/c22-17-8-6-16(7-9-17)20-24-21-23-18(12-19(29)27(21)25-20)14-26(10-11-28)13-15-4-2-1-3-5-15;1-13-5-3-7-15(9-13)19-23-20-22-17(11-18(26)25(20)24-19)12-21-16-8-4-6-14(2)10-16;1-12-6-8-13(9-7-12)18-23-19-22-14(10-17(26)25(19)24-18)11-21-16-5-3-2-4-15(16)20;19-11-2-4-12(5-3-11)22-9-13-8-16(27)26-18(23-13)24-17(25-26)10-1-6-14(20)15(21)7-10;1-2-12-6-3-4-7-14(12)19-11-13-10-16(24)23-18(20-13)21-17(22-23)15-8-5-9-25-15/h1-9,12,28H,10-11,13-14H2,(H,23,24,25);3-11,21H,12H2,1-2H3,(H,22,23,24);2-10,21H,11H2,1H3,(H,22,23,24);1-8,22H,9H2,(H,23,24,25);3-10,19H,2,11H2,1H3,(H,20,21,22).

What are the key properties of 5-[[benzyl(2-hydroxyethyl)amino]methyl]-2-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(4-chloroanilino)methyl]-2-(3,4-difluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2-ethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2-fluoroanilino)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(3-methylanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

5-[[benzyl(2-hydroxyethyl)amino]methyl]-2-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(4-chloroanilino)methyl]-2-(3,4-difluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2-ethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2-fluoroanilino)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(3-methylanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 1843.86 g/mol, XLogP of 16.14, 24 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[benzyl(2-hydroxyethyl)amino]methyl]-2-(4-chlorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(4-chloroanilino)methyl]-2-(3,4-difluorophenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2-ethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2-fluoroanilino)methyl]-2-(4-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(3-methylanilino)methyl]-2-(3-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 159389434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).