1-benzyl-3-tert-butyl-1,2,4-triazole;3-tert-butyl-1-(2-methoxyphenyl)-1,2,4-triazole;3-tert-butyl-5-methyl-1-(3-methylphenyl)-1,2,4-triazole;2-(3-tert-butyl-1,2,4-triazol-1-yl)pyridine;1-(3-methylphenyl)-3-propan-2-yl-1,2,4-triazole

C63H82N16O — CID 160594218

About 1-benzyl-3-tert-butyl-1,2,4-triazole;3-tert-butyl-1-(2-methoxyphenyl)-1,2,4-triazole;3-tert-butyl-5-methyl-1-(3-methylphenyl)-1,2,4-triazole;2-(3-tert-butyl-1,2,4-triazol-1-yl)pyridine;1-(3-methylphenyl)-3-propan-2-yl-1,2,4-triazole

1-benzyl-3-tert-butyl-1,2,4-triazole;3-tert-butyl-1-(2-methoxyphenyl)-1,2,4-triazole;3-tert-butyl-5-methyl-1-(3-methylphenyl)-1,2,4-triazole;2-(3-tert-butyl-1,2,4-triazol-1-yl)pyridine;1-(3-methylphenyl)-3-propan-2-yl-1,2,4-triazole (PubChem CID 160594218) has the molecular formula C63H82N16O and a molecular weight of 1079.46 g/mol. Its IUPAC name is 1-benzyl-3-tert-butyl-1,2,4-triazole;3-tert-butyl-1-(2-methoxyphenyl)-1,2,4-triazole;3-tert-butyl-5-methyl-1-(3-methylphenyl)-1,2,4-triazole;2-(3-tert-butyl-1,2,4-triazol-1-yl)pyridine;1-(3-methylphenyl)-3-propan-2-yl-1,2,4-triazole.

Molecular Properties

• Compound Name: 1-benzyl-3-tert-butyl-1,2,4-triazole;3-tert-butyl-1-(2-methoxyphenyl)-1,2,4-triazole;3-tert-butyl-5-methyl-1-(3-methylphenyl)-1,2,4-triazole;2-(3-tert-butyl-1,2,4-triazol-1-yl)pyridine;1-(3-methylphenyl)-3-propan-2-yl-1,2,4-triazole
• PubChem CID: 160594218
• Molecular Formula: C63H82N16O
• Molecular Weight: 1079.46 g/mol
• Exact Mass: 1078.69
• IUPAC Name: 1-benzyl-3-tert-butyl-1,2,4-triazole;3-tert-butyl-1-(2-methoxyphenyl)-1,2,4-triazole;3-tert-butyl-5-methyl-1-(3-methylphenyl)-1,2,4-triazole;2-(3-tert-butyl-1,2,4-triazol-1-yl)pyridine;1-(3-methylphenyl)-3-propan-2-yl-1,2,4-triazole
• SMILES: CC(C)(C)c1ncn(-c2ccccn2)n1.CC(C)(C)c1ncn(Cc2ccccc2)n1.COc1ccccc1-n1cnc(C(C)(C)C)n1.Cc1cccc(-n2cnc(C(C)C)n2)c1.Cc1cccc(-n2nc(C(C)(C)C)nc2C)c1
• InChI: InChI=1S/C14H19N3.C13H17N3O.C13H17N3.C12H15N3.C11H14N4/c1-10-7-6-8-12(9-10)17-11(2)15-13(16-17)14(3,4)5;1-13(2,3)12-14-9-16(15-12)10-7-5-6-8-11(10)17-4;1-13(2,3)12-14-10-16(15-12)9-11-7-5-4-6-8-11;1-9(2)12-13-8-15(14-12)11-6-4-5-10(3)7-11;1-11(2,3)10-13-8-15(14-10)9-6-4-5-7-12-9/h6-9H,1-5H3;5-9H,1-4H3;4-8,10H,9H2,1-3H3;4-9H,1-3H3;4-8H,1-3H3
• InChIKey: RDKMFCAGOBFMRO-UHFFFAOYSA-N
• XLogP: 13.04
• TPSA: 175.67 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1079.46
LogP ≤ 5	13.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-tert-butyl-1,2,4-triazole;3-tert-butyl-1-(2-methoxyphenyl)-1,2,4-triazole;3-tert-butyl-5-methyl-1-(3-methylphenyl)-1,2,4-triazole;2-(3-tert-butyl-1,2,4-triazol-1-yl)pyridine;1-(3-methylphenyl)-3-propan-2-yl-1,2,4-triazole?

The IUPAC name of 1-benzyl-3-tert-butyl-1,2,4-triazole;3-tert-butyl-1-(2-methoxyphenyl)-1,2,4-triazole;3-tert-butyl-5-methyl-1-(3-methylphenyl)-1,2,4-triazole;2-(3-tert-butyl-1,2,4-triazol-1-yl)pyridine;1-(3-methylphenyl)-3-propan-2-yl-1,2,4-triazole (CID 160594218) is 1-benzyl-3-tert-butyl-1,2,4-triazole;3-tert-butyl-1-(2-methoxyphenyl)-1,2,4-triazole;3-tert-butyl-5-methyl-1-(3-methylphenyl)-1,2,4-triazole;2-(3-tert-butyl-1,2,4-triazol-1-yl)pyridine;1-(3-methylphenyl)-3-propan-2-yl-1,2,4-triazole.

What is the SMILES notation for 1-benzyl-3-tert-butyl-1,2,4-triazole;3-tert-butyl-1-(2-methoxyphenyl)-1,2,4-triazole;3-tert-butyl-5-methyl-1-(3-methylphenyl)-1,2,4-triazole;2-(3-tert-butyl-1,2,4-triazol-1-yl)pyridine;1-(3-methylphenyl)-3-propan-2-yl-1,2,4-triazole?

The canonical SMILES for 1-benzyl-3-tert-butyl-1,2,4-triazole;3-tert-butyl-1-(2-methoxyphenyl)-1,2,4-triazole;3-tert-butyl-5-methyl-1-(3-methylphenyl)-1,2,4-triazole;2-(3-tert-butyl-1,2,4-triazol-1-yl)pyridine;1-(3-methylphenyl)-3-propan-2-yl-1,2,4-triazole is CC(C)(C)c1ncn(-c2ccccn2)n1.CC(C)(C)c1ncn(Cc2ccccc2)n1.COc1ccccc1-n1cnc(C(C)(C)C)n1.Cc1cccc(-n2cnc(C(C)C)n2)c1.Cc1cccc(-n2nc(C(C)(C)C)nc2C)c1.

What is the InChIKey of 1-benzyl-3-tert-butyl-1,2,4-triazole;3-tert-butyl-1-(2-methoxyphenyl)-1,2,4-triazole;3-tert-butyl-5-methyl-1-(3-methylphenyl)-1,2,4-triazole;2-(3-tert-butyl-1,2,4-triazol-1-yl)pyridine;1-(3-methylphenyl)-3-propan-2-yl-1,2,4-triazole?

The InChIKey is RDKMFCAGOBFMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3.C13H17N3O.C13H17N3.C12H15N3.C11H14N4/c1-10-7-6-8-12(9-10)17-11(2)15-13(16-17)14(3,4)5;1-13(2,3)12-14-9-16(15-12)10-7-5-6-8-11(10)17-4;1-13(2,3)12-14-10-16(15-12)9-11-7-5-4-6-8-11;1-9(2)12-13-8-15(14-12)11-6-4-5-10(3)7-11;1-11(2,3)10-13-8-15(14-10)9-6-4-5-7-12-9/h6-9H,1-5H3;5-9H,1-4H3;4-8,10H,9H2,1-3H3;4-9H,1-3H3;4-8H,1-3H3.

What are the key properties of 1-benzyl-3-tert-butyl-1,2,4-triazole;3-tert-butyl-1-(2-methoxyphenyl)-1,2,4-triazole;3-tert-butyl-5-methyl-1-(3-methylphenyl)-1,2,4-triazole;2-(3-tert-butyl-1,2,4-triazol-1-yl)pyridine;1-(3-methylphenyl)-3-propan-2-yl-1,2,4-triazole?

1-benzyl-3-tert-butyl-1,2,4-triazole;3-tert-butyl-1-(2-methoxyphenyl)-1,2,4-triazole;3-tert-butyl-5-methyl-1-(3-methylphenyl)-1,2,4-triazole;2-(3-tert-butyl-1,2,4-triazol-1-yl)pyridine;1-(3-methylphenyl)-3-propan-2-yl-1,2,4-triazole has a molecular weight of 1079.46 g/mol, XLogP of 13.04, 8 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-tert-butyl-1,2,4-triazole;3-tert-butyl-1-(2-methoxyphenyl)-1,2,4-triazole;3-tert-butyl-5-methyl-1-(3-methylphenyl)-1,2,4-triazole;2-(3-tert-butyl-1,2,4-triazol-1-yl)pyridine;1-(3-methylphenyl)-3-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 160594218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).