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

C20H20ClN5O3 — CID 137299266

IUPAC5-[1-(6-chloropyridine-3-carbonyl)piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2nc(C3CCCN(C(=O)c4ccc(Cl)nc4)C3)[nH]c2=O)cc1
InChIInChI=1S/C20H20ClN5O3/c1-29-16-7-5-15(6-8-16)26-20(28)23-18(24-26)14-3-2-10-25(12-14)19(27)13-4-9-17(21)22-11-13/h4-9,11,14H,2-3,10,12H2,1H3,(H,23,24,28)
InChIKeyXQAAKRJBHCNWNE-UHFFFAOYSA-N
MW413.87 g/mol
LogP2.64
Rot. Bonds4

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

5-[1-(6-chloropyridine-3-carbonyl)piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one (PubChem CID 137299266) has the molecular formula C20H20ClN5O3 and a molecular weight of 413.87 g/mol. Its IUPAC name is 5-[1-(6-chloropyridine-3-carbonyl)piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-(6-chloropyridine-3-carbonyl)piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
PubChem CID137299266
Molecular FormulaC20H20ClN5O3
Molecular Weight413.87 g/mol
Exact Mass413.13
IUPAC Name5-[1-(6-chloropyridine-3-carbonyl)piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2nc(C3CCCN(C(=O)c4ccc(Cl)nc4)C3)[nH]c2=O)cc1
InChIInChI=1S/C20H20ClN5O3/c1-29-16-7-5-15(6-8-16)26-20(28)23-18(24-26)14-3-2-10-25(12-14)19(27)13-4-9-17(21)22-11-13/h4-9,11,14H,2-3,10,12H2,1H3,(H,23,24,28)
InChIKeyXQAAKRJBHCNWNE-UHFFFAOYSA-N
XLogP2.64
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.87
LogP ≤ 52.64
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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Related Compounds

5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
CID 137299467
5-[1-(2-chlorobenzoyl)piperidin-3-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one
CID 137299476
5-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-2-pyridin-2-yl-4H-1,2,4-triazol-3-one
CID 137291269
5-[1-[(3,5-dimethylphenyl)methyl]piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
CID 177143428
2-(4-methoxyphenyl)-5-[1-(2-pyridin-2-ylethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one
CID 177143789
2-(4-methoxyphenyl)-5-[1-(2-methylbenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299270
2-(4-methoxyphenyl)-5-[1-(2-pyridin-3-ylethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one
CID 177143911
[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 51477839
2-(4-fluorophenyl)-5-[1-(3-methoxybenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299391
3-[(3R)-1-(3-chloro-5-methoxybenzoyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137210454
2-(4-chlorophenyl)-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one
CID 137299382
(6-chloro-3-pyridinyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
CID 103532739

Frequently Asked Questions

What is the IUPAC name of 5-[1-(6-chloropyridine-3-carbonyl)piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-(6-chloropyridine-3-carbonyl)piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one (CID 137299266) is 5-[1-(6-chloropyridine-3-carbonyl)piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-(6-chloropyridine-3-carbonyl)piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-(6-chloropyridine-3-carbonyl)piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one is COc1ccc(-n2nc(C3CCCN(C(=O)c4ccc(Cl)nc4)C3)[nH]c2=O)cc1.
What is the InChIKey of 5-[1-(6-chloropyridine-3-carbonyl)piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one?
The InChIKey is XQAAKRJBHCNWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O3/c1-29-16-7-5-15(6-8-16)26-20(28)23-18(24-26)14-3-2-10-25(12-14)19(27)13-4-9-17(21)22-11-13/h4-9,11,14H,2-3,10,12H2,1H3,(H,23,24,28).
What are the key properties of 5-[1-(6-chloropyridine-3-carbonyl)piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one?
5-[1-(6-chloropyridine-3-carbonyl)piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one has a molecular weight of 413.87 g/mol, XLogP of 2.64, 4 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-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137299266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).