5-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-2-pyridin-2-yl-4H-1,2,4-triazol-3-one

C18H17ClN6O2 — CID 137291269

IUPAC5-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-2-pyridin-2-yl-4H-1,2,4-triazol-3-one
SMILESO=C(c1ccc(Cl)nc1)N1CCC(c2nn(-c3ccccn3)c(=O)[nH]2)CC1
InChIInChI=1S/C18H17ClN6O2/c19-14-5-4-13(11-21-14)17(26)24-9-6-12(7-10-24)16-22-18(27)25(23-16)15-3-1-2-8-20-15/h1-5,8,11-12H,6-7,9-10H2,(H,22,23,27)
InChIKeyBBKRMMRFIQFZBK-UHFFFAOYSA-N
MW384.83 g/mol
LogP2.02
Rot. Bonds3

About 5-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-2-pyridin-2-yl-4H-1,2,4-triazol-3-one

5-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-2-pyridin-2-yl-4H-1,2,4-triazol-3-one (PubChem CID 137291269) has the molecular formula C18H17ClN6O2 and a molecular weight of 384.83 g/mol. Its IUPAC name is 5-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-2-pyridin-2-yl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-2-pyridin-2-yl-4H-1,2,4-triazol-3-one
PubChem CID137291269
Molecular FormulaC18H17ClN6O2
Molecular Weight384.83 g/mol
Exact Mass384.11
IUPAC Name5-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-2-pyridin-2-yl-4H-1,2,4-triazol-3-one
SMILESO=C(c1ccc(Cl)nc1)N1CCC(c2nn(-c3ccccn3)c(=O)[nH]2)CC1
InChIInChI=1S/C18H17ClN6O2/c19-14-5-4-13(11-21-14)17(26)24-9-6-12(7-10-24)16-22-18(27)25(23-16)15-3-1-2-8-20-15/h1-5,8,11-12H,6-7,9-10H2,(H,22,23,27)
InChIKeyBBKRMMRFIQFZBK-UHFFFAOYSA-N
XLogP2.02
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.83
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-2-pyridin-2-yl-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-2-pyridin-2-yl-4H-1,2,4-triazol-3-one (CID 137291269) is 5-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-2-pyridin-2-yl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-2-pyridin-2-yl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-2-pyridin-2-yl-4H-1,2,4-triazol-3-one is O=C(c1ccc(Cl)nc1)N1CCC(c2nn(-c3ccccn3)c(=O)[nH]2)CC1.
What is the InChIKey of 5-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-2-pyridin-2-yl-4H-1,2,4-triazol-3-one?
The InChIKey is BBKRMMRFIQFZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN6O2/c19-14-5-4-13(11-21-14)17(26)24-9-6-12(7-10-24)16-22-18(27)25(23-16)15-3-1-2-8-20-15/h1-5,8,11-12H,6-7,9-10H2,(H,22,23,27).
What are the key properties of 5-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-2-pyridin-2-yl-4H-1,2,4-triazol-3-one?
5-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-2-pyridin-2-yl-4H-1,2,4-triazol-3-one has a molecular weight of 384.83 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-2-pyridin-2-yl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137291269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).