3-[(6-chloro-3-pyridinyl)methyl]-3-methyl-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)piperidin-2-one

C19H19ClN6O — CID 162784327

About 3-[(6-chloro-3-pyridinyl)methyl]-3-methyl-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)piperidin-2-one

3-[(6-chloro-3-pyridinyl)methyl]-3-methyl-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)piperidin-2-one (PubChem CID 162784327) has the molecular formula C19H19ClN6O and a molecular weight of 382.86 g/mol. Its IUPAC name is 3-[(6-chloro-3-pyridinyl)methyl]-3-methyl-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)piperidin-2-one.

Molecular Properties

• Compound Name: 3-[(6-chloro-3-pyridinyl)methyl]-3-methyl-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)piperidin-2-one
• PubChem CID: 162784327
• Molecular Formula: C19H19ClN6O
• Molecular Weight: 382.86 g/mol
• Exact Mass: 382.13
• IUPAC Name: 3-[(6-chloro-3-pyridinyl)methyl]-3-methyl-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)piperidin-2-one
• SMILES: CC1(Cc2ccc(Cl)nc2)CCCN(c2n[nH]c(-c3ccncc3)n2)C1=O
• InChI: InChI=1S/C19H19ClN6O/c1-19(11-13-3-4-15(20)22-12-13)7-2-10-26(17(19)27)18-23-16(24-25-18)14-5-8-21-9-6-14/h3-6,8-9,12H,2,7,10-11H2,1H3,(H,23,24,25)
• InChIKey: CDAJCUVKCVUNGW-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.86
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-3-pyridinyl)methyl]-3-methyl-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)piperidin-2-one?

The IUPAC name of 3-[(6-chloro-3-pyridinyl)methyl]-3-methyl-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)piperidin-2-one (CID 162784327) is 3-[(6-chloro-3-pyridinyl)methyl]-3-methyl-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)piperidin-2-one.

What is the SMILES notation for 3-[(6-chloro-3-pyridinyl)methyl]-3-methyl-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)piperidin-2-one?

The canonical SMILES for 3-[(6-chloro-3-pyridinyl)methyl]-3-methyl-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)piperidin-2-one is CC1(Cc2ccc(Cl)nc2)CCCN(c2n[nH]c(-c3ccncc3)n2)C1=O.

What is the InChIKey of 3-[(6-chloro-3-pyridinyl)methyl]-3-methyl-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)piperidin-2-one?

The InChIKey is CDAJCUVKCVUNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN6O/c1-19(11-13-3-4-15(20)22-12-13)7-2-10-26(17(19)27)18-23-16(24-25-18)14-5-8-21-9-6-14/h3-6,8-9,12H,2,7,10-11H2,1H3,(H,23,24,25).

What are the key properties of 3-[(6-chloro-3-pyridinyl)methyl]-3-methyl-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)piperidin-2-one?

3-[(6-chloro-3-pyridinyl)methyl]-3-methyl-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)piperidin-2-one has a molecular weight of 382.86 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6-chloro-3-pyridinyl)methyl]-3-methyl-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)piperidin-2-one is sourced from PubChem (CID 162784327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).