2-(4-tert-butylphenyl)-4-[(4-methylphenoxy)methylsulfanyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one;2-(4-tert-butylphenyl)-4-[(4-methylphenyl)methylsulfanyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one;4-[(2-chlorophenoxy)methylsulfanyl]-2-(3-methylphenyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one;2-(2-fluorophenyl)-4-[(5-methyl-2-propan-2-ylphenoxy)methylsulfanyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one;4-[(2-methylphenoxy)methylsulfanyl]-2-(4-methylphenyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one

C107H102ClFN20O9S5 — CID 161244972

About 2-(4-tert-butylphenyl)-4-[(4-methylphenoxy)methylsulfanyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one;2-(4-tert-butylphenyl)-4-[(4-methylphenyl)methylsulfanyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one;4-[(2-chlorophenoxy)methylsulfanyl]-2-(3-methylphenyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one;2-(2-fluorophenyl)-4-[(5-methyl-2-propan-2-ylphenoxy)methylsulfanyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one;4-[(2-methylphenoxy)methylsulfanyl]-2-(4-methylphenyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one

2-(4-tert-butylphenyl)-4-[(4-methylphenoxy)methylsulfanyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one;2-(4-tert-butylphenyl)-4-[(4-methylphenyl)methylsulfanyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one;4-[(2-chlorophenoxy)methylsulfanyl]-2-(3-methylphenyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one;2-(2-fluorophenyl)-4-[(5-methyl-2-propan-2-ylphenoxy)methylsulfanyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one;4-[(2-methylphenoxy)methylsulfanyl]-2-(4-methylphenyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one (PubChem CID 161244972) has the molecular formula C107H102ClFN20O9S5 and a molecular weight of 2026.91 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-4-[(4-methylphenoxy)methylsulfanyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one;2-(4-tert-butylphenyl)-4-[(4-methylphenyl)methylsulfanyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one;4-[(2-chlorophenoxy)methylsulfanyl]-2-(3-methylphenyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one;2-(2-fluorophenyl)-4-[(5-methyl-2-propan-2-ylphenoxy)methylsulfanyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one;4-[(2-methylphenoxy)methylsulfanyl]-2-(4-methylphenyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one.

Molecular Properties

• Compound Name: 2-(4-tert-butylphenyl)-4-[(4-methylphenoxy)methylsulfanyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one;2-(4-tert-butylphenyl)-4-[(4-methylphenyl)methylsulfanyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one;4-[(2-chlorophenoxy)methylsulfanyl]-2-(3-methylphenyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one;2-(2-fluorophenyl)-4-[(5-methyl-2-propan-2-ylphenoxy)methylsulfanyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one;4-[(2-methylphenoxy)methylsulfanyl]-2-(4-methylphenyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one
• PubChem CID: 161244972
• Molecular Formula: C107H102ClFN20O9S5
• Molecular Weight: 2026.91 g/mol
• Exact Mass: 2024.64
• IUPAC Name: 2-(4-tert-butylphenyl)-4-[(4-methylphenoxy)methylsulfanyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one;2-(4-tert-butylphenyl)-4-[(4-methylphenyl)methylsulfanyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one;4-[(2-chlorophenoxy)methylsulfanyl]-2-(3-methylphenyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one;2-(2-fluorophenyl)-4-[(5-methyl-2-propan-2-ylphenoxy)methylsulfanyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one;4-[(2-methylphenoxy)methylsulfanyl]-2-(4-methylphenyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one
• SMILES: Cc1ccc(-c2nc(SCOc3ccccc3C)n3[nH]c(=O)cc3n2)cc1.Cc1ccc(C(C)C)c(OCSc2nc(-c3ccccc3F)nc3cc(=O)[nH]n23)c1.Cc1ccc(CSc2nc(-c3ccc(C(C)(C)C)cc3)nc3cc(=O)[nH]n23)cc1.Cc1ccc(OCSc2nc(-c3ccc(C(C)(C)C)cc3)nc3cc(=O)[nH]n23)cc1.Cc1cccc(-c2nc(SCOc3ccccc3Cl)n3[nH]c(=O)cc3n2)c1
• InChI: InChI=1S/C23H24N4O2S.C23H24N4OS.C22H21FN4O2S.C20H18N4O2S.C19H15ClN4O2S/c1-15-5-11-18(12-6-15)29-14-30-22-25-21(24-19-13-20(28)26-27(19)22)16-7-9-17(10-8-16)23(2,3)4;1-15-5-7-16(8-6-15)14-29-22-25-21(24-19-13-20(28)26-27(19)22)17-9-11-18(12-10-17)23(2,3)4;1-13(2)15-9-8-14(3)10-18(15)29-12-30-22-25-21(16-6-4-5-7-17(16)23)24-19-11-20(28)26-27(19)22;1-13-7-9-15(10-8-13)19-21-17-11-18(25)23-24(17)20(22-19)27-12-26-16-6-4-3-5-14(16)2;1-12-5-4-6-13(9-12)18-21-16-10-17(25)23-24(16)19(22-18)27-11-26-15-8-3-2-7-14(15)20/h5-13H,14H2,1-4H3,(H,26,28);5-13H,14H2,1-4H3,(H,26,28);4-11,13H,12H2,1-3H3,(H,26,28);3-11H,12H2,1-2H3,(H,23,25);2-10H,11H2,1H3,(H,23,25)
• InChIKey: VAMYRPUPASNCEG-UHFFFAOYSA-N
• XLogP: 22.59
• TPSA: 352.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 29
• Rotatable Bonds: 25
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2026.91
LogP ≤ 5	22.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-4-[(4-methylphenoxy)methylsulfanyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one;2-(4-tert-butylphenyl)-4-[(4-methylphenyl)methylsulfanyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one;4-[(2-chlorophenoxy)methylsulfanyl]-2-(3-methylphenyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one;2-(2-fluorophenyl)-4-[(5-methyl-2-propan-2-ylphenoxy)methylsulfanyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one;4-[(2-methylphenoxy)methylsulfanyl]-2-(4-methylphenyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one?

The IUPAC name of 2-(4-tert-butylphenyl)-4-[(4-methylphenoxy)methylsulfanyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one;2-(4-tert-butylphenyl)-4-[(4-methylphenyl)methylsulfanyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one;4-[(2-chlorophenoxy)methylsulfanyl]-2-(3-methylphenyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one;2-(2-fluorophenyl)-4-[(5-methyl-2-propan-2-ylphenoxy)methylsulfanyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one;4-[(2-methylphenoxy)methylsulfanyl]-2-(4-methylphenyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one (CID 161244972) is 2-(4-tert-butylphenyl)-4-[(4-methylphenoxy)methylsulfanyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one;2-(4-tert-butylphenyl)-4-[(4-methylphenyl)methylsulfanyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one;4-[(2-chlorophenoxy)methylsulfanyl]-2-(3-methylphenyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one;2-(2-fluorophenyl)-4-[(5-methyl-2-propan-2-ylphenoxy)methylsulfanyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one;4-[(2-methylphenoxy)methylsulfanyl]-2-(4-methylphenyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one.

What is the SMILES notation for 2-(4-tert-butylphenyl)-4-[(4-methylphenoxy)methylsulfanyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one;2-(4-tert-butylphenyl)-4-[(4-methylphenyl)methylsulfanyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one;4-[(2-chlorophenoxy)methylsulfanyl]-2-(3-methylphenyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one;2-(2-fluorophenyl)-4-[(5-methyl-2-propan-2-ylphenoxy)methylsulfanyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one;4-[(2-methylphenoxy)methylsulfanyl]-2-(4-methylphenyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one?

The canonical SMILES for 2-(4-tert-butylphenyl)-4-[(4-methylphenoxy)methylsulfanyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one;2-(4-tert-butylphenyl)-4-[(4-methylphenyl)methylsulfanyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one;4-[(2-chlorophenoxy)methylsulfanyl]-2-(3-methylphenyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one;2-(2-fluorophenyl)-4-[(5-methyl-2-propan-2-ylphenoxy)methylsulfanyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one;4-[(2-methylphenoxy)methylsulfanyl]-2-(4-methylphenyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one is Cc1ccc(-c2nc(SCOc3ccccc3C)n3[nH]c(=O)cc3n2)cc1.Cc1ccc(C(C)C)c(OCSc2nc(-c3ccccc3F)nc3cc(=O)[nH]n23)c1.Cc1ccc(CSc2nc(-c3ccc(C(C)(C)C)cc3)nc3cc(=O)[nH]n23)cc1.Cc1ccc(OCSc2nc(-c3ccc(C(C)(C)C)cc3)nc3cc(=O)[nH]n23)cc1.Cc1cccc(-c2nc(SCOc3ccccc3Cl)n3[nH]c(=O)cc3n2)c1.

What is the InChIKey of 2-(4-tert-butylphenyl)-4-[(4-methylphenoxy)methylsulfanyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one;2-(4-tert-butylphenyl)-4-[(4-methylphenyl)methylsulfanyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one;4-[(2-chlorophenoxy)methylsulfanyl]-2-(3-methylphenyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one;2-(2-fluorophenyl)-4-[(5-methyl-2-propan-2-ylphenoxy)methylsulfanyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one;4-[(2-methylphenoxy)methylsulfanyl]-2-(4-methylphenyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one?

The InChIKey is VAMYRPUPASNCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S.C23H24N4OS.C22H21FN4O2S.C20H18N4O2S.C19H15ClN4O2S/c1-15-5-11-18(12-6-15)29-14-30-22-25-21(24-19-13-20(28)26-27(19)22)16-7-9-17(10-8-16)23(2,3)4;1-15-5-7-16(8-6-15)14-29-22-25-21(24-19-13-20(28)26-27(19)22)17-9-11-18(12-10-17)23(2,3)4;1-13(2)15-9-8-14(3)10-18(15)29-12-30-22-25-21(16-6-4-5-7-17(16)23)24-19-11-20(28)26-27(19)22;1-13-7-9-15(10-8-13)19-21-17-11-18(25)23-24(17)20(22-19)27-12-26-16-6-4-3-5-14(16)2;1-12-5-4-6-13(9-12)18-21-16-10-17(25)23-24(16)19(22-18)27-11-26-15-8-3-2-7-14(15)20/h5-13H,14H2,1-4H3,(H,26,28);5-13H,14H2,1-4H3,(H,26,28);4-11,13H,12H2,1-3H3,(H,26,28);3-11H,12H2,1-2H3,(H,23,25);2-10H,11H2,1H3,(H,23,25).

What are the key properties of 2-(4-tert-butylphenyl)-4-[(4-methylphenoxy)methylsulfanyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one;2-(4-tert-butylphenyl)-4-[(4-methylphenyl)methylsulfanyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one;4-[(2-chlorophenoxy)methylsulfanyl]-2-(3-methylphenyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one;2-(2-fluorophenyl)-4-[(5-methyl-2-propan-2-ylphenoxy)methylsulfanyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one;4-[(2-methylphenoxy)methylsulfanyl]-2-(4-methylphenyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one?

2-(4-tert-butylphenyl)-4-[(4-methylphenoxy)methylsulfanyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one;2-(4-tert-butylphenyl)-4-[(4-methylphenyl)methylsulfanyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one;4-[(2-chlorophenoxy)methylsulfanyl]-2-(3-methylphenyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one;2-(2-fluorophenyl)-4-[(5-methyl-2-propan-2-ylphenoxy)methylsulfanyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one;4-[(2-methylphenoxy)methylsulfanyl]-2-(4-methylphenyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one has a molecular weight of 2026.91 g/mol, XLogP of 22.59, 25 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butylphenyl)-4-[(4-methylphenoxy)methylsulfanyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one;2-(4-tert-butylphenyl)-4-[(4-methylphenyl)methylsulfanyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one;4-[(2-chlorophenoxy)methylsulfanyl]-2-(3-methylphenyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one;2-(2-fluorophenyl)-4-[(5-methyl-2-propan-2-ylphenoxy)methylsulfanyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one;4-[(2-methylphenoxy)methylsulfanyl]-2-(4-methylphenyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one is sourced from PubChem (CID 161244972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).