6-(4-tert-butylphenyl)-3-(4-isocyanophenyl)-[1,2,4]triazolo[4,3-a]pyridine;6-(4-methoxyphenyl)-3-[4-(2-methylpropyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridine;6-(4-methylnaphthalen-1-yl)-3-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-a]pyrimidine;3-(4-methylsulfonylphenyl)-6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine;3-(4-methylsulfonylphenyl)-6-(2-phenoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrimidine

C₁₁₈H₉₈N₁₈O₉S₃ — CID 158217721

About 6-(4-tert-butylphenyl)-3-(4-isocyanophenyl)-[1,2,4]triazolo[4,3-a]pyridine;6-(4-methoxyphenyl)-3-[4-(2-methylpropyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridine;6-(4-methylnaphthalen-1-yl)-3-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-a]pyrimidine;3-(4-methylsulfonylphenyl)-6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine;3-(4-methylsulfonylphenyl)-6-(2-phenoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrimidine

6-(4-tert-butylphenyl)-3-(4-isocyanophenyl)-[1,2,4]triazolo[4,3-a]pyridine;6-(4-methoxyphenyl)-3-[4-(2-methylpropyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridine;6-(4-methylnaphthalen-1-yl)-3-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-a]pyrimidine;3-(4-methylsulfonylphenyl)-6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine;3-(4-methylsulfonylphenyl)-6-(2-phenoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrimidine (PubChem CID 158217721) has the molecular formula C₁₁₈H₉₈N₁₈O₉S₃ and a molecular weight of 2008.40 g/mol. Its IUPAC name is 6-(4-tert-butylphenyl)-3-(4-isocyanophenyl)-[1,2,4]triazolo[4,3-a]pyridine;6-(4-methoxyphenyl)-3-[4-(2-methylpropyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridine;6-(4-methylnaphthalen-1-yl)-3-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-a]pyrimidine;3-(4-methylsulfonylphenyl)-6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine;3-(4-methylsulfonylphenyl)-6-(2-phenoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrimidine.

Molecular Properties

• Compound Name: 6-(4-tert-butylphenyl)-3-(4-isocyanophenyl)-[1,2,4]triazolo[4,3-a]pyridine;6-(4-methoxyphenyl)-3-[4-(2-methylpropyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridine;6-(4-methylnaphthalen-1-yl)-3-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-a]pyrimidine;3-(4-methylsulfonylphenyl)-6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine;3-(4-methylsulfonylphenyl)-6-(2-phenoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrimidine
• PubChem CID: 158217721
• Molecular Formula: C₁₁₈H₉₈N₁₈O₉S₃
• Molecular Weight: 2008.40 g/mol
• Exact Mass: 2006.69
• IUPAC Name: 6-(4-tert-butylphenyl)-3-(4-isocyanophenyl)-[1,2,4]triazolo[4,3-a]pyridine;6-(4-methoxyphenyl)-3-[4-(2-methylpropyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridine;6-(4-methylnaphthalen-1-yl)-3-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-a]pyrimidine;3-(4-methylsulfonylphenyl)-6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine;3-(4-methylsulfonylphenyl)-6-(2-phenoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrimidine
• SMILES: COc1ccc(-c2ccc3nnc(-c4ccc(CC(C)C)cc4)n3c2)cc1.CS(=O)(=O)c1ccc(-c2nnc3ccc(-c4ccc(Oc5ccccc5)cc4)cn23)cc1.CS(=O)(=O)c1ccc(-c2nnc3ncc(-c4ccccc4Oc4ccccc4)cn23)cc1.Cc1ccc(-c2cnc3nnc(-c4ccc(S(C)(=O)=O)cc4)n3c2)c2ccccc12.[C-]#[N+]c1ccc(-c2nnc3ccc(-c4ccc(C(C)(C)C)cc4)cn23)cc1
• InChI: InChI=1S/C25H19N3O3S.C24H18N4O3S.C23H18N4O2S.C23H20N4.C23H23N3O/c1-32(29,30)23-14-9-19(10-15-23)25-27-26-24-16-11-20(17-28(24)25)18-7-12-22(13-8-18)31-21-5-3-2-4-6-21;1-32(29,30)20-13-11-17(12-14-20)23-26-27-24-25-15-18(16-28(23)24)21-9-5-6-10-22(21)31-19-7-3-2-4-8-19;1-15-7-12-20(21-6-4-3-5-19(15)21)17-13-24-23-26-25-22(27(23)14-17)16-8-10-18(11-9-16)30(2,28)29;1-23(2,3)19-10-5-16(6-11-19)18-9-14-21-25-26-22(27(21)15-18)17-7-12-20(24-4)13-8-17;1-16(2)14-17-4-6-19(7-5-17)23-25-24-22-13-10-20(15-26(22)23)18-8-11-21(27-3)12-9-18/h2-17H,1H3;2-16H,1H3;3-14H,1-2H3;5-15H,1-3H3;4-13,15-16H,14H2,1-3H3
• InChIKey: GCWDUQGFNPWQEF-UHFFFAOYSA-N
• XLogP: 25.42
• TPSA: 311.20 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 20
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2008.40
LogP ≤ 5	25.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butylphenyl)-3-(4-isocyanophenyl)-[1,2,4]triazolo[4,3-a]pyridine;6-(4-methoxyphenyl)-3-[4-(2-methylpropyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridine;6-(4-methylnaphthalen-1-yl)-3-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-a]pyrimidine;3-(4-methylsulfonylphenyl)-6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine;3-(4-methylsulfonylphenyl)-6-(2-phenoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrimidine?

The IUPAC name of 6-(4-tert-butylphenyl)-3-(4-isocyanophenyl)-[1,2,4]triazolo[4,3-a]pyridine;6-(4-methoxyphenyl)-3-[4-(2-methylpropyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridine;6-(4-methylnaphthalen-1-yl)-3-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-a]pyrimidine;3-(4-methylsulfonylphenyl)-6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine;3-(4-methylsulfonylphenyl)-6-(2-phenoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrimidine (CID 158217721) is 6-(4-tert-butylphenyl)-3-(4-isocyanophenyl)-[1,2,4]triazolo[4,3-a]pyridine;6-(4-methoxyphenyl)-3-[4-(2-methylpropyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridine;6-(4-methylnaphthalen-1-yl)-3-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-a]pyrimidine;3-(4-methylsulfonylphenyl)-6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine;3-(4-methylsulfonylphenyl)-6-(2-phenoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrimidine.

What is the SMILES notation for 6-(4-tert-butylphenyl)-3-(4-isocyanophenyl)-[1,2,4]triazolo[4,3-a]pyridine;6-(4-methoxyphenyl)-3-[4-(2-methylpropyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridine;6-(4-methylnaphthalen-1-yl)-3-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-a]pyrimidine;3-(4-methylsulfonylphenyl)-6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine;3-(4-methylsulfonylphenyl)-6-(2-phenoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrimidine?

The canonical SMILES for 6-(4-tert-butylphenyl)-3-(4-isocyanophenyl)-[1,2,4]triazolo[4,3-a]pyridine;6-(4-methoxyphenyl)-3-[4-(2-methylpropyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridine;6-(4-methylnaphthalen-1-yl)-3-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-a]pyrimidine;3-(4-methylsulfonylphenyl)-6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine;3-(4-methylsulfonylphenyl)-6-(2-phenoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrimidine is COc1ccc(-c2ccc3nnc(-c4ccc(CC(C)C)cc4)n3c2)cc1.CS(=O)(=O)c1ccc(-c2nnc3ccc(-c4ccc(Oc5ccccc5)cc4)cn23)cc1.CS(=O)(=O)c1ccc(-c2nnc3ncc(-c4ccccc4Oc4ccccc4)cn23)cc1.Cc1ccc(-c2cnc3nnc(-c4ccc(S(C)(=O)=O)cc4)n3c2)c2ccccc12.[C-]#[N+]c1ccc(-c2nnc3ccc(-c4ccc(C(C)(C)C)cc4)cn23)cc1.

What is the InChIKey of 6-(4-tert-butylphenyl)-3-(4-isocyanophenyl)-[1,2,4]triazolo[4,3-a]pyridine;6-(4-methoxyphenyl)-3-[4-(2-methylpropyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridine;6-(4-methylnaphthalen-1-yl)-3-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-a]pyrimidine;3-(4-methylsulfonylphenyl)-6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine;3-(4-methylsulfonylphenyl)-6-(2-phenoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrimidine?

The InChIKey is GCWDUQGFNPWQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O3S.C24H18N4O3S.C23H18N4O2S.C23H20N4.C23H23N3O/c1-32(29,30)23-14-9-19(10-15-23)25-27-26-24-16-11-20(17-28(24)25)18-7-12-22(13-8-18)31-21-5-3-2-4-6-21;1-32(29,30)20-13-11-17(12-14-20)23-26-27-24-25-15-18(16-28(23)24)21-9-5-6-10-22(21)31-19-7-3-2-4-8-19;1-15-7-12-20(21-6-4-3-5-19(15)21)17-13-24-23-26-25-22(27(23)14-17)16-8-10-18(11-9-16)30(2,28)29;1-23(2,3)19-10-5-16(6-11-19)18-9-14-21-25-26-22(27(21)15-18)17-7-12-20(24-4)13-8-17;1-16(2)14-17-4-6-19(7-5-17)23-25-24-22-13-10-20(15-26(22)23)18-8-11-21(27-3)12-9-18/h2-17H,1H3;2-16H,1H3;3-14H,1-2H3;5-15H,1-3H3;4-13,15-16H,14H2,1-3H3.

What are the key properties of 6-(4-tert-butylphenyl)-3-(4-isocyanophenyl)-[1,2,4]triazolo[4,3-a]pyridine;6-(4-methoxyphenyl)-3-[4-(2-methylpropyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridine;6-(4-methylnaphthalen-1-yl)-3-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-a]pyrimidine;3-(4-methylsulfonylphenyl)-6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine;3-(4-methylsulfonylphenyl)-6-(2-phenoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrimidine?

6-(4-tert-butylphenyl)-3-(4-isocyanophenyl)-[1,2,4]triazolo[4,3-a]pyridine;6-(4-methoxyphenyl)-3-[4-(2-methylpropyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridine;6-(4-methylnaphthalen-1-yl)-3-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-a]pyrimidine;3-(4-methylsulfonylphenyl)-6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine;3-(4-methylsulfonylphenyl)-6-(2-phenoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrimidine has a molecular weight of 2008.40 g/mol, XLogP of 25.42, 20 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-tert-butylphenyl)-3-(4-isocyanophenyl)-[1,2,4]triazolo[4,3-a]pyridine;6-(4-methoxyphenyl)-3-[4-(2-methylpropyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridine;6-(4-methylnaphthalen-1-yl)-3-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-a]pyrimidine;3-(4-methylsulfonylphenyl)-6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine;3-(4-methylsulfonylphenyl)-6-(2-phenoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrimidine is sourced from PubChem (CID 158217721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158217721 — identifiers, structure, computed properties (public domain)

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