5-[(3-chloro-2-methylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2,6-dimethylanilino)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(4-ethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(4-methylpiperidin-1-yl)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-phenyl-5-(propylaminomethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C88H88ClN25O5S2 — CID 159028311

About 5-[(3-chloro-2-methylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2,6-dimethylanilino)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(4-ethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(4-methylpiperidin-1-yl)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-phenyl-5-(propylaminomethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-[(3-chloro-2-methylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2,6-dimethylanilino)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(4-ethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(4-methylpiperidin-1-yl)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-phenyl-5-(propylaminomethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 159028311) has the molecular formula C88H88ClN25O5S2 and a molecular weight of 1675.43 g/mol. Its IUPAC name is 5-[(3-chloro-2-methylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2,6-dimethylanilino)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(4-ethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(4-methylpiperidin-1-yl)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-phenyl-5-(propylaminomethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-[(3-chloro-2-methylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2,6-dimethylanilino)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(4-ethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(4-methylpiperidin-1-yl)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-phenyl-5-(propylaminomethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• PubChem CID: 159028311
• Molecular Formula: C88H88ClN25O5S2
• Molecular Weight: 1675.43 g/mol
• Exact Mass: 1673.65
• IUPAC Name: 5-[(3-chloro-2-methylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2,6-dimethylanilino)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(4-ethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(4-methylpiperidin-1-yl)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-phenyl-5-(propylaminomethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• SMILES: CC1CCN(Cc2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)CC1.CCCNCc1cc(=O)n2[nH]c(-c3ccccc3)nc2n1.CCc1ccc(NCc2cc(=O)n3[nH]c(-c4cccs4)nc3n2)cc1.Cc1c(Cl)cccc1NCc1cc(=O)n2[nH]c(-c3cccs3)nc2n1.Cc1cccc(C)c1NCc1cc(=O)n2[nH]c(-c3ccccc3)nc2n1
• InChI: InChI=1S/C20H19N5O.C18H17N5OS.C18H21N5O.C17H14ClN5OS.C15H17N5O/c1-13-7-6-8-14(2)18(13)21-12-16-11-17(26)25-20(22-16)23-19(24-25)15-9-4-3-5-10-15;1-2-12-5-7-13(8-6-12)19-11-14-10-16(24)23-18(20-14)21-17(22-23)15-4-3-9-25-15;1-13-7-9-22(10-8-13)12-15-11-16(24)23-18(19-15)20-17(21-23)14-5-3-2-4-6-14;1-10-12(18)4-2-5-13(10)19-9-11-8-15(24)23-17(20-11)21-16(22-23)14-6-3-7-25-14;1-2-8-16-10-12-9-13(21)20-15(17-12)18-14(19-20)11-6-4-3-5-7-11/h3-11,21H,12H2,1-2H3,(H,22,23,24);3-10,19H,2,11H2,1H3,(H,20,21,22);2-6,11,13H,7-10,12H2,1H3,(H,19,20,21);2-8,19H,9H2,1H3,(H,20,21,22);3-7,9,16H,2,8,10H2,1H3,(H,17,18,19)
• InChIKey: JUOAYGAPGFENPD-UHFFFAOYSA-N
• XLogP: 14.25
• TPSA: 366.61 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 27
• Rotatable Bonds: 21
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1675.43
LogP ≤ 5	14.25
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-2-methylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2,6-dimethylanilino)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(4-ethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(4-methylpiperidin-1-yl)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-phenyl-5-(propylaminomethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

The IUPAC name of 5-[(3-chloro-2-methylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2,6-dimethylanilino)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(4-ethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(4-methylpiperidin-1-yl)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-phenyl-5-(propylaminomethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 159028311) is 5-[(3-chloro-2-methylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2,6-dimethylanilino)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(4-ethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(4-methylpiperidin-1-yl)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-phenyl-5-(propylaminomethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

What is the SMILES notation for 5-[(3-chloro-2-methylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2,6-dimethylanilino)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(4-ethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(4-methylpiperidin-1-yl)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-phenyl-5-(propylaminomethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

The canonical SMILES for 5-[(3-chloro-2-methylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2,6-dimethylanilino)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(4-ethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(4-methylpiperidin-1-yl)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-phenyl-5-(propylaminomethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CC1CCN(Cc2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)CC1.CCCNCc1cc(=O)n2[nH]c(-c3ccccc3)nc2n1.CCc1ccc(NCc2cc(=O)n3[nH]c(-c4cccs4)nc3n2)cc1.Cc1c(Cl)cccc1NCc1cc(=O)n2[nH]c(-c3cccs3)nc2n1.Cc1cccc(C)c1NCc1cc(=O)n2[nH]c(-c3ccccc3)nc2n1.

What is the InChIKey of 5-[(3-chloro-2-methylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2,6-dimethylanilino)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(4-ethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(4-methylpiperidin-1-yl)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-phenyl-5-(propylaminomethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

The InChIKey is JUOAYGAPGFENPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O.C18H17N5OS.C18H21N5O.C17H14ClN5OS.C15H17N5O/c1-13-7-6-8-14(2)18(13)21-12-16-11-17(26)25-20(22-16)23-19(24-25)15-9-4-3-5-10-15;1-2-12-5-7-13(8-6-12)19-11-14-10-16(24)23-18(20-14)21-17(22-23)15-4-3-9-25-15;1-13-7-9-22(10-8-13)12-15-11-16(24)23-18(19-15)20-17(21-23)14-5-3-2-4-6-14;1-10-12(18)4-2-5-13(10)19-9-11-8-15(24)23-17(20-11)21-16(22-23)14-6-3-7-25-14;1-2-8-16-10-12-9-13(21)20-15(17-12)18-14(19-20)11-6-4-3-5-7-11/h3-11,21H,12H2,1-2H3,(H,22,23,24);3-10,19H,2,11H2,1H3,(H,20,21,22);2-6,11,13H,7-10,12H2,1H3,(H,19,20,21);2-8,19H,9H2,1H3,(H,20,21,22);3-7,9,16H,2,8,10H2,1H3,(H,17,18,19).

What are the key properties of 5-[(3-chloro-2-methylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2,6-dimethylanilino)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(4-ethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(4-methylpiperidin-1-yl)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-phenyl-5-(propylaminomethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

5-[(3-chloro-2-methylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2,6-dimethylanilino)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(4-ethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(4-methylpiperidin-1-yl)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-phenyl-5-(propylaminomethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 1675.43 g/mol, XLogP of 14.25, 21 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-chloro-2-methylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(2,6-dimethylanilino)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(4-ethylanilino)methyl]-2-thiophen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;5-[(4-methylpiperidin-1-yl)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-phenyl-5-(propylaminomethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 159028311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).