3-[4-(3-benzyl-5-methyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylpropan-1-amine;prop-1-en-2-ylcyclobutane

C31H43N5 — CID 142004086

About 3-[4-(3-benzyl-5-methyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylpropan-1-amine;prop-1-en-2-ylcyclobutane

3-[4-(3-benzyl-5-methyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylpropan-1-amine;prop-1-en-2-ylcyclobutane (PubChem CID 142004086) has the molecular formula C31H43N5 and a molecular weight of 485.72 g/mol. Its IUPAC name is 3-[4-(3-benzyl-5-methyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylpropan-1-amine;prop-1-en-2-ylcyclobutane.

Molecular Properties

• Compound Name: 3-[4-(3-benzyl-5-methyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylpropan-1-amine;prop-1-en-2-ylcyclobutane
• PubChem CID: 142004086
• Molecular Formula: C31H43N5
• Molecular Weight: 485.72 g/mol
• Exact Mass: 485.35
• IUPAC Name: 3-[4-(3-benzyl-5-methyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylpropan-1-amine;prop-1-en-2-ylcyclobutane
• SMILES: C=C(C)C1CCC1.Cc1nnc(Cc2ccccc2)n1C1CCN(CCC(N)c2ccccc2)CC1
• InChI: InChI=1S/C24H31N5.C7H12/c1-19-26-27-24(18-20-8-4-2-5-9-20)29(19)22-12-15-28(16-13-22)17-14-23(25)21-10-6-3-7-11-21;1-6(2)7-4-3-5-7/h2-11,22-23H,12-18,25H2,1H3;7H,1,3-5H2,2H3
• InChIKey: VNWZZYCSOXCYSU-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 59.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.72
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-benzyl-5-methyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylpropan-1-amine;prop-1-en-2-ylcyclobutane?

The IUPAC name of 3-[4-(3-benzyl-5-methyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylpropan-1-amine;prop-1-en-2-ylcyclobutane (CID 142004086) is 3-[4-(3-benzyl-5-methyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylpropan-1-amine;prop-1-en-2-ylcyclobutane.

What is the SMILES notation for 3-[4-(3-benzyl-5-methyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylpropan-1-amine;prop-1-en-2-ylcyclobutane?

The canonical SMILES for 3-[4-(3-benzyl-5-methyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylpropan-1-amine;prop-1-en-2-ylcyclobutane is C=C(C)C1CCC1.Cc1nnc(Cc2ccccc2)n1C1CCN(CCC(N)c2ccccc2)CC1.

What is the InChIKey of 3-[4-(3-benzyl-5-methyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylpropan-1-amine;prop-1-en-2-ylcyclobutane?

The InChIKey is VNWZZYCSOXCYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5.C7H12/c1-19-26-27-24(18-20-8-4-2-5-9-20)29(19)22-12-15-28(16-13-22)17-14-23(25)21-10-6-3-7-11-21;1-6(2)7-4-3-5-7/h2-11,22-23H,12-18,25H2,1H3;7H,1,3-5H2,2H3.

What are the key properties of 3-[4-(3-benzyl-5-methyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylpropan-1-amine;prop-1-en-2-ylcyclobutane?

3-[4-(3-benzyl-5-methyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylpropan-1-amine;prop-1-en-2-ylcyclobutane has a molecular weight of 485.72 g/mol, XLogP of 6.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(3-benzyl-5-methyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylpropan-1-amine;prop-1-en-2-ylcyclobutane is sourced from PubChem (CID 142004086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).