1-benzyl-4-tert-butylbenzene;1-(4-tert-butylphenyl)-2-methylimidazole;1-(4-tert-butylphenyl)-4-methylimidazole;1-[(4-tert-butylphenyl)methyl]-2-methylpyrrole;1-[(4-tert-butylphenyl)methyl]-1-oxidopiperidin-1-ium;1-[(4-tert-butylphenyl)methyl]-1,2,4-triazole;1-(4-tert-butylphenyl)pyrazole;(4-tert-butylphenyl)-pyrrolidin-1-ylmethanone;5-(3-tert-butylphenyl)-1H-1,2,4-triazole

C130H171N15O2 — CID 158173245

About 1-benzyl-4-tert-butylbenzene;1-(4-tert-butylphenyl)-2-methylimidazole;1-(4-tert-butylphenyl)-4-methylimidazole;1-[(4-tert-butylphenyl)methyl]-2-methylpyrrole;1-[(4-tert-butylphenyl)methyl]-1-oxidopiperidin-1-ium;1-[(4-tert-butylphenyl)methyl]-1,2,4-triazole;1-(4-tert-butylphenyl)pyrazole;(4-tert-butylphenyl)-pyrrolidin-1-ylmethanone;5-(3-tert-butylphenyl)-1H-1,2,4-triazole

1-benzyl-4-tert-butylbenzene;1-(4-tert-butylphenyl)-2-methylimidazole;1-(4-tert-butylphenyl)-4-methylimidazole;1-[(4-tert-butylphenyl)methyl]-2-methylpyrrole;1-[(4-tert-butylphenyl)methyl]-1-oxidopiperidin-1-ium;1-[(4-tert-butylphenyl)methyl]-1,2,4-triazole;1-(4-tert-butylphenyl)pyrazole;(4-tert-butylphenyl)-pyrrolidin-1-ylmethanone;5-(3-tert-butylphenyl)-1H-1,2,4-triazole (PubChem CID 158173245) has the molecular formula C130H171N15O2 and a molecular weight of 1975.90 g/mol. Its IUPAC name is 1-benzyl-4-tert-butylbenzene;1-(4-tert-butylphenyl)-2-methylimidazole;1-(4-tert-butylphenyl)-4-methylimidazole;1-[(4-tert-butylphenyl)methyl]-2-methylpyrrole;1-[(4-tert-butylphenyl)methyl]-1-oxidopiperidin-1-ium;1-[(4-tert-butylphenyl)methyl]-1,2,4-triazole;1-(4-tert-butylphenyl)pyrazole;(4-tert-butylphenyl)-pyrrolidin-1-ylmethanone;5-(3-tert-butylphenyl)-1H-1,2,4-triazole.

Molecular Properties

• Compound Name: 1-benzyl-4-tert-butylbenzene;1-(4-tert-butylphenyl)-2-methylimidazole;1-(4-tert-butylphenyl)-4-methylimidazole;1-[(4-tert-butylphenyl)methyl]-2-methylpyrrole;1-[(4-tert-butylphenyl)methyl]-1-oxidopiperidin-1-ium;1-[(4-tert-butylphenyl)methyl]-1,2,4-triazole;1-(4-tert-butylphenyl)pyrazole;(4-tert-butylphenyl)-pyrrolidin-1-ylmethanone;5-(3-tert-butylphenyl)-1H-1,2,4-triazole
• PubChem CID: 158173245
• Molecular Formula: C130H171N15O2
• Molecular Weight: 1975.90 g/mol
• Exact Mass: 1974.37
• IUPAC Name: 1-benzyl-4-tert-butylbenzene;1-(4-tert-butylphenyl)-2-methylimidazole;1-(4-tert-butylphenyl)-4-methylimidazole;1-[(4-tert-butylphenyl)methyl]-2-methylpyrrole;1-[(4-tert-butylphenyl)methyl]-1-oxidopiperidin-1-ium;1-[(4-tert-butylphenyl)methyl]-1,2,4-triazole;1-(4-tert-butylphenyl)pyrazole;(4-tert-butylphenyl)-pyrrolidin-1-ylmethanone;5-(3-tert-butylphenyl)-1H-1,2,4-triazole
• SMILES: CC(C)(C)c1ccc(-n2cccn2)cc1.CC(C)(C)c1ccc(C(=O)N2CCCC2)cc1.CC(C)(C)c1ccc(C[N+]2([O-])CCCCC2)cc1.CC(C)(C)c1ccc(Cc2ccccc2)cc1.CC(C)(C)c1ccc(Cn2cncn2)cc1.CC(C)(C)c1cccc(-c2ncn[nH]2)c1.Cc1cccn1Cc1ccc(C(C)(C)C)cc1.Cc1cn(-c2ccc(C(C)(C)C)cc2)cn1.Cc1nccn1-c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C17H20.C16H25NO.C16H21N.C15H21NO.2C14H18N2.C13H17N3.C13H16N2.C12H15N3/c1-17(2,3)16-11-9-15(10-12-16)13-14-7-5-4-6-8-14;1-16(2,3)15-9-7-14(8-10-15)13-17(18)11-5-4-6-12-17;1-13-6-5-11-17(13)12-14-7-9-15(10-8-14)16(2,3)4;1-15(2,3)13-8-6-12(7-9-13)14(17)16-10-4-5-11-16;1-11-9-16(10-15-11)13-7-5-12(6-8-13)14(2,3)4;1-11-15-9-10-16(11)13-7-5-12(6-8-13)14(2,3)4;1-13(2,3)12-6-4-11(5-7-12)8-16-10-14-9-15-16;1-13(2,3)11-5-7-12(8-6-11)15-10-4-9-14-15;1-12(2,3)10-6-4-5-9(7-10)11-13-8-14-15-11/h4-12H,13H2,1-3H3;7-10H,4-6,11-13H2,1-3H3;5-11H,12H2,1-4H3;6-9H,4-5,10-11H2,1-3H3;2*5-10H,1-4H3;4-7,9-10H,8H2,1-3H3;4-10H,1-3H3;4-8H,1-3H3,(H,13,14,15)
• InChIKey: FXSABTDJXJEFKK-UHFFFAOYSA-N
• XLogP: 31.44
• TPSA: 174.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1975.90
LogP ≤ 5	31.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-tert-butylbenzene;1-(4-tert-butylphenyl)-2-methylimidazole;1-(4-tert-butylphenyl)-4-methylimidazole;1-[(4-tert-butylphenyl)methyl]-2-methylpyrrole;1-[(4-tert-butylphenyl)methyl]-1-oxidopiperidin-1-ium;1-[(4-tert-butylphenyl)methyl]-1,2,4-triazole;1-(4-tert-butylphenyl)pyrazole;(4-tert-butylphenyl)-pyrrolidin-1-ylmethanone;5-(3-tert-butylphenyl)-1H-1,2,4-triazole?

The IUPAC name of 1-benzyl-4-tert-butylbenzene;1-(4-tert-butylphenyl)-2-methylimidazole;1-(4-tert-butylphenyl)-4-methylimidazole;1-[(4-tert-butylphenyl)methyl]-2-methylpyrrole;1-[(4-tert-butylphenyl)methyl]-1-oxidopiperidin-1-ium;1-[(4-tert-butylphenyl)methyl]-1,2,4-triazole;1-(4-tert-butylphenyl)pyrazole;(4-tert-butylphenyl)-pyrrolidin-1-ylmethanone;5-(3-tert-butylphenyl)-1H-1,2,4-triazole (CID 158173245) is 1-benzyl-4-tert-butylbenzene;1-(4-tert-butylphenyl)-2-methylimidazole;1-(4-tert-butylphenyl)-4-methylimidazole;1-[(4-tert-butylphenyl)methyl]-2-methylpyrrole;1-[(4-tert-butylphenyl)methyl]-1-oxidopiperidin-1-ium;1-[(4-tert-butylphenyl)methyl]-1,2,4-triazole;1-(4-tert-butylphenyl)pyrazole;(4-tert-butylphenyl)-pyrrolidin-1-ylmethanone;5-(3-tert-butylphenyl)-1H-1,2,4-triazole.

What is the SMILES notation for 1-benzyl-4-tert-butylbenzene;1-(4-tert-butylphenyl)-2-methylimidazole;1-(4-tert-butylphenyl)-4-methylimidazole;1-[(4-tert-butylphenyl)methyl]-2-methylpyrrole;1-[(4-tert-butylphenyl)methyl]-1-oxidopiperidin-1-ium;1-[(4-tert-butylphenyl)methyl]-1,2,4-triazole;1-(4-tert-butylphenyl)pyrazole;(4-tert-butylphenyl)-pyrrolidin-1-ylmethanone;5-(3-tert-butylphenyl)-1H-1,2,4-triazole?

The canonical SMILES for 1-benzyl-4-tert-butylbenzene;1-(4-tert-butylphenyl)-2-methylimidazole;1-(4-tert-butylphenyl)-4-methylimidazole;1-[(4-tert-butylphenyl)methyl]-2-methylpyrrole;1-[(4-tert-butylphenyl)methyl]-1-oxidopiperidin-1-ium;1-[(4-tert-butylphenyl)methyl]-1,2,4-triazole;1-(4-tert-butylphenyl)pyrazole;(4-tert-butylphenyl)-pyrrolidin-1-ylmethanone;5-(3-tert-butylphenyl)-1H-1,2,4-triazole is CC(C)(C)c1ccc(-n2cccn2)cc1.CC(C)(C)c1ccc(C(=O)N2CCCC2)cc1.CC(C)(C)c1ccc(C[N+]2([O-])CCCCC2)cc1.CC(C)(C)c1ccc(Cc2ccccc2)cc1.CC(C)(C)c1ccc(Cn2cncn2)cc1.CC(C)(C)c1cccc(-c2ncn[nH]2)c1.Cc1cccn1Cc1ccc(C(C)(C)C)cc1.Cc1cn(-c2ccc(C(C)(C)C)cc2)cn1.Cc1nccn1-c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 1-benzyl-4-tert-butylbenzene;1-(4-tert-butylphenyl)-2-methylimidazole;1-(4-tert-butylphenyl)-4-methylimidazole;1-[(4-tert-butylphenyl)methyl]-2-methylpyrrole;1-[(4-tert-butylphenyl)methyl]-1-oxidopiperidin-1-ium;1-[(4-tert-butylphenyl)methyl]-1,2,4-triazole;1-(4-tert-butylphenyl)pyrazole;(4-tert-butylphenyl)-pyrrolidin-1-ylmethanone;5-(3-tert-butylphenyl)-1H-1,2,4-triazole?

The InChIKey is FXSABTDJXJEFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20.C16H25NO.C16H21N.C15H21NO.2C14H18N2.C13H17N3.C13H16N2.C12H15N3/c1-17(2,3)16-11-9-15(10-12-16)13-14-7-5-4-6-8-14;1-16(2,3)15-9-7-14(8-10-15)13-17(18)11-5-4-6-12-17;1-13-6-5-11-17(13)12-14-7-9-15(10-8-14)16(2,3)4;1-15(2,3)13-8-6-12(7-9-13)14(17)16-10-4-5-11-16;1-11-9-16(10-15-11)13-7-5-12(6-8-13)14(2,3)4;1-11-15-9-10-16(11)13-7-5-12(6-8-13)14(2,3)4;1-13(2,3)12-6-4-11(5-7-12)8-16-10-14-9-15-16;1-13(2,3)11-5-7-12(8-6-11)15-10-4-9-14-15;1-12(2,3)10-6-4-5-9(7-10)11-13-8-14-15-11/h4-12H,13H2,1-3H3;7-10H,4-6,11-13H2,1-3H3;5-11H,12H2,1-4H3;6-9H,4-5,10-11H2,1-3H3;2*5-10H,1-4H3;4-7,9-10H,8H2,1-3H3;4-10H,1-3H3;4-8H,1-3H3,(H,13,14,15).

What are the key properties of 1-benzyl-4-tert-butylbenzene;1-(4-tert-butylphenyl)-2-methylimidazole;1-(4-tert-butylphenyl)-4-methylimidazole;1-[(4-tert-butylphenyl)methyl]-2-methylpyrrole;1-[(4-tert-butylphenyl)methyl]-1-oxidopiperidin-1-ium;1-[(4-tert-butylphenyl)methyl]-1,2,4-triazole;1-(4-tert-butylphenyl)pyrazole;(4-tert-butylphenyl)-pyrrolidin-1-ylmethanone;5-(3-tert-butylphenyl)-1H-1,2,4-triazole?

1-benzyl-4-tert-butylbenzene;1-(4-tert-butylphenyl)-2-methylimidazole;1-(4-tert-butylphenyl)-4-methylimidazole;1-[(4-tert-butylphenyl)methyl]-2-methylpyrrole;1-[(4-tert-butylphenyl)methyl]-1-oxidopiperidin-1-ium;1-[(4-tert-butylphenyl)methyl]-1,2,4-triazole;1-(4-tert-butylphenyl)pyrazole;(4-tert-butylphenyl)-pyrrolidin-1-ylmethanone;5-(3-tert-butylphenyl)-1H-1,2,4-triazole has a molecular weight of 1975.90 g/mol, XLogP of 31.44, 13 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-4-tert-butylbenzene;1-(4-tert-butylphenyl)-2-methylimidazole;1-(4-tert-butylphenyl)-4-methylimidazole;1-[(4-tert-butylphenyl)methyl]-2-methylpyrrole;1-[(4-tert-butylphenyl)methyl]-1-oxidopiperidin-1-ium;1-[(4-tert-butylphenyl)methyl]-1,2,4-triazole;1-(4-tert-butylphenyl)pyrazole;(4-tert-butylphenyl)-pyrrolidin-1-ylmethanone;5-(3-tert-butylphenyl)-1H-1,2,4-triazole is sourced from PubChem (CID 158173245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).