5-tert-butyl-3-(4-methylphenyl)-1H-1,2,4-triazole;3-tert-butyl-5-(6-methyl-3-pyridinyl)-1,2,4-oxadiazole;5-tert-butyl-3-phenyl-1H-1,2,4-triazole;3-tert-butyl-5-pyridin-4-yl-1,2,4-oxadiazole;4-(5-tert-butyl-1H-1,2,4-triazol-3-yl)pyridine

C59H74N16O2 — CID 159644665

About 5-tert-butyl-3-(4-methylphenyl)-1H-1,2,4-triazole;3-tert-butyl-5-(6-methyl-3-pyridinyl)-1,2,4-oxadiazole;5-tert-butyl-3-phenyl-1H-1,2,4-triazole;3-tert-butyl-5-pyridin-4-yl-1,2,4-oxadiazole;4-(5-tert-butyl-1H-1,2,4-triazol-3-yl)pyridine

5-tert-butyl-3-(4-methylphenyl)-1H-1,2,4-triazole;3-tert-butyl-5-(6-methyl-3-pyridinyl)-1,2,4-oxadiazole;5-tert-butyl-3-phenyl-1H-1,2,4-triazole;3-tert-butyl-5-pyridin-4-yl-1,2,4-oxadiazole;4-(5-tert-butyl-1H-1,2,4-triazol-3-yl)pyridine (PubChem CID 159644665) has the molecular formula C59H74N16O2 and a molecular weight of 1039.35 g/mol. Its IUPAC name is 5-tert-butyl-3-(4-methylphenyl)-1H-1,2,4-triazole;3-tert-butyl-5-(6-methyl-3-pyridinyl)-1,2,4-oxadiazole;5-tert-butyl-3-phenyl-1H-1,2,4-triazole;3-tert-butyl-5-pyridin-4-yl-1,2,4-oxadiazole;4-(5-tert-butyl-1H-1,2,4-triazol-3-yl)pyridine.

Molecular Properties

• Compound Name: 5-tert-butyl-3-(4-methylphenyl)-1H-1,2,4-triazole;3-tert-butyl-5-(6-methyl-3-pyridinyl)-1,2,4-oxadiazole;5-tert-butyl-3-phenyl-1H-1,2,4-triazole;3-tert-butyl-5-pyridin-4-yl-1,2,4-oxadiazole;4-(5-tert-butyl-1H-1,2,4-triazol-3-yl)pyridine
• PubChem CID: 159644665
• Molecular Formula: C59H74N16O2
• Molecular Weight: 1039.35 g/mol
• Exact Mass: 1038.62
• IUPAC Name: 5-tert-butyl-3-(4-methylphenyl)-1H-1,2,4-triazole;3-tert-butyl-5-(6-methyl-3-pyridinyl)-1,2,4-oxadiazole;5-tert-butyl-3-phenyl-1H-1,2,4-triazole;3-tert-butyl-5-pyridin-4-yl-1,2,4-oxadiazole;4-(5-tert-butyl-1H-1,2,4-triazol-3-yl)pyridine
• SMILES: CC(C)(C)c1nc(-c2ccccc2)n[nH]1.CC(C)(C)c1nc(-c2ccncc2)n[nH]1.CC(C)(C)c1noc(-c2ccncc2)n1.Cc1ccc(-c2n[nH]c(C(C)(C)C)n2)cc1.Cc1ccc(-c2nc(C(C)(C)C)no2)cn1
• InChI: InChI=1S/C13H17N3.C12H15N3O.C12H15N3.C11H14N4.C11H13N3O/c1-9-5-7-10(8-6-9)11-14-12(16-15-11)13(2,3)4;1-8-5-6-9(7-13-8)10-14-11(15-16-10)12(2,3)4;1-12(2,3)11-13-10(14-15-11)9-7-5-4-6-8-9;1-11(2,3)10-13-9(14-15-10)8-4-6-12-7-5-8;1-11(2,3)10-13-9(15-14-10)8-4-6-12-7-5-8/h5-8H,1-4H3,(H,14,15,16);5-7H,1-4H3;4-8H,1-3H3,(H,13,14,15);4-7H,1-3H3,(H,13,14,15);4-7H,1-3H3
• InChIKey: MQUNBLJEDGVISZ-UHFFFAOYSA-N
• XLogP: 13.18
• TPSA: 241.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 5
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1039.35
LogP ≤ 5	13.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-(4-methylphenyl)-1H-1,2,4-triazole;3-tert-butyl-5-(6-methyl-3-pyridinyl)-1,2,4-oxadiazole;5-tert-butyl-3-phenyl-1H-1,2,4-triazole;3-tert-butyl-5-pyridin-4-yl-1,2,4-oxadiazole;4-(5-tert-butyl-1H-1,2,4-triazol-3-yl)pyridine?

The IUPAC name of 5-tert-butyl-3-(4-methylphenyl)-1H-1,2,4-triazole;3-tert-butyl-5-(6-methyl-3-pyridinyl)-1,2,4-oxadiazole;5-tert-butyl-3-phenyl-1H-1,2,4-triazole;3-tert-butyl-5-pyridin-4-yl-1,2,4-oxadiazole;4-(5-tert-butyl-1H-1,2,4-triazol-3-yl)pyridine (CID 159644665) is 5-tert-butyl-3-(4-methylphenyl)-1H-1,2,4-triazole;3-tert-butyl-5-(6-methyl-3-pyridinyl)-1,2,4-oxadiazole;5-tert-butyl-3-phenyl-1H-1,2,4-triazole;3-tert-butyl-5-pyridin-4-yl-1,2,4-oxadiazole;4-(5-tert-butyl-1H-1,2,4-triazol-3-yl)pyridine.

What is the SMILES notation for 5-tert-butyl-3-(4-methylphenyl)-1H-1,2,4-triazole;3-tert-butyl-5-(6-methyl-3-pyridinyl)-1,2,4-oxadiazole;5-tert-butyl-3-phenyl-1H-1,2,4-triazole;3-tert-butyl-5-pyridin-4-yl-1,2,4-oxadiazole;4-(5-tert-butyl-1H-1,2,4-triazol-3-yl)pyridine?

The canonical SMILES for 5-tert-butyl-3-(4-methylphenyl)-1H-1,2,4-triazole;3-tert-butyl-5-(6-methyl-3-pyridinyl)-1,2,4-oxadiazole;5-tert-butyl-3-phenyl-1H-1,2,4-triazole;3-tert-butyl-5-pyridin-4-yl-1,2,4-oxadiazole;4-(5-tert-butyl-1H-1,2,4-triazol-3-yl)pyridine is CC(C)(C)c1nc(-c2ccccc2)n[nH]1.CC(C)(C)c1nc(-c2ccncc2)n[nH]1.CC(C)(C)c1noc(-c2ccncc2)n1.Cc1ccc(-c2n[nH]c(C(C)(C)C)n2)cc1.Cc1ccc(-c2nc(C(C)(C)C)no2)cn1.

What is the InChIKey of 5-tert-butyl-3-(4-methylphenyl)-1H-1,2,4-triazole;3-tert-butyl-5-(6-methyl-3-pyridinyl)-1,2,4-oxadiazole;5-tert-butyl-3-phenyl-1H-1,2,4-triazole;3-tert-butyl-5-pyridin-4-yl-1,2,4-oxadiazole;4-(5-tert-butyl-1H-1,2,4-triazol-3-yl)pyridine?

The InChIKey is MQUNBLJEDGVISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3.C12H15N3O.C12H15N3.C11H14N4.C11H13N3O/c1-9-5-7-10(8-6-9)11-14-12(16-15-11)13(2,3)4;1-8-5-6-9(7-13-8)10-14-11(15-16-10)12(2,3)4;1-12(2,3)11-13-10(14-15-11)9-7-5-4-6-8-9;1-11(2,3)10-13-9(14-15-10)8-4-6-12-7-5-8;1-11(2,3)10-13-9(15-14-10)8-4-6-12-7-5-8/h5-8H,1-4H3,(H,14,15,16);5-7H,1-4H3;4-8H,1-3H3,(H,13,14,15);4-7H,1-3H3,(H,13,14,15);4-7H,1-3H3.

What are the key properties of 5-tert-butyl-3-(4-methylphenyl)-1H-1,2,4-triazole;3-tert-butyl-5-(6-methyl-3-pyridinyl)-1,2,4-oxadiazole;5-tert-butyl-3-phenyl-1H-1,2,4-triazole;3-tert-butyl-5-pyridin-4-yl-1,2,4-oxadiazole;4-(5-tert-butyl-1H-1,2,4-triazol-3-yl)pyridine?

5-tert-butyl-3-(4-methylphenyl)-1H-1,2,4-triazole;3-tert-butyl-5-(6-methyl-3-pyridinyl)-1,2,4-oxadiazole;5-tert-butyl-3-phenyl-1H-1,2,4-triazole;3-tert-butyl-5-pyridin-4-yl-1,2,4-oxadiazole;4-(5-tert-butyl-1H-1,2,4-triazol-3-yl)pyridine has a molecular weight of 1039.35 g/mol, XLogP of 13.18, 5 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-3-(4-methylphenyl)-1H-1,2,4-triazole;3-tert-butyl-5-(6-methyl-3-pyridinyl)-1,2,4-oxadiazole;5-tert-butyl-3-phenyl-1H-1,2,4-triazole;3-tert-butyl-5-pyridin-4-yl-1,2,4-oxadiazole;4-(5-tert-butyl-1H-1,2,4-triazol-3-yl)pyridine is sourced from PubChem (CID 159644665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).