1-methyl-4-({4-methyl-5-[1-(3-methylbut-2-en-1-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)piperazine

C19H34N6 — CID 72847595

About 1-methyl-4-({4-methyl-5-[1-(3-methylbut-2-en-1-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)piperazine

1-methyl-4-({4-methyl-5-[1-(3-methylbut-2-en-1-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)piperazine (PubChem CID 72847595) has the molecular formula C19H34N6 and a molecular weight of 346.50 g/mol. Its IUPAC name is 1-methyl-4-[[4-methyl-5-[1-(3-methylbut-2-enyl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]piperazine.

Molecular Properties

• Compound Name: 1-methyl-4-({4-methyl-5-[1-(3-methylbut-2-en-1-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)piperazine
• PubChem CID: 72847595
• Molecular Formula: C19H34N6
• Molecular Weight: 346.50 g/mol
• Exact Mass: 346.28
• IUPAC Name: 1-methyl-4-[[4-methyl-5-[1-(3-methylbut-2-enyl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]piperazine
• SMILES: CC(=CCN1CCC(CC1)C2=NN=C(N2C)CN3CCN(CC3)C)C
• InChI: InChI=1S/C19H34N6/c1-16(2)5-8-24-9-6-17(7-10-24)19-21-20-18(23(19)4)15-25-13-11-22(3)12-14-25/h5,17H,6-15H2,1-4H3
• InChIKey: ICHUDYRSCDUWOQ-UHFFFAOYSA-N
• XLogP: 1.20
• TPSA: 40.40 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: 433

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	346.50
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	0
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 1-methyl-4-({4-methyl-5-[1-(3-methylbut-2-en-1-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)piperazine?

The IUPAC name of 1-methyl-4-({4-methyl-5-[1-(3-methylbut-2-en-1-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)piperazine (CID 72847595) is 1-methyl-4-[[4-methyl-5-[1-(3-methylbut-2-enyl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]piperazine.

What is the SMILES notation for 1-methyl-4-({4-methyl-5-[1-(3-methylbut-2-en-1-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)piperazine?

The canonical SMILES for 1-methyl-4-({4-methyl-5-[1-(3-methylbut-2-en-1-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)piperazine is CC(=CCN1CCC(CC1)C2=NN=C(N2C)CN3CCN(CC3)C)C.

What is the InChIKey of 1-methyl-4-({4-methyl-5-[1-(3-methylbut-2-en-1-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)piperazine?

The InChIKey is ICHUDYRSCDUWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N6/c1-16(2)5-8-24-9-6-17(7-10-24)19-21-20-18(23(19)4)15-25-13-11-22(3)12-14-25/h5,17H,6-15H2,1-4H3.

What are the key properties of 1-methyl-4-({4-methyl-5-[1-(3-methylbut-2-en-1-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)piperazine?

1-methyl-4-({4-methyl-5-[1-(3-methylbut-2-en-1-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)piperazine has a molecular weight of 346.50 g/mol, XLogP of 1.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-4-({4-methyl-5-[1-(3-methylbut-2-en-1-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)piperazine is sourced from PubChem (CID 72847595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).