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

C19H17Cl2N5O2 — CID 137299400

IUPAC2-(4-chlorophenyl)-5-[1-(6-chloropyridine-3-carbonyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one
SMILESO=C(c1ccc(Cl)nc1)N1CCCC(c2nn(-c3ccc(Cl)cc3)c(=O)[nH]2)C1
InChIInChI=1S/C19H17Cl2N5O2/c20-14-4-6-15(7-5-14)26-19(28)23-17(24-26)13-2-1-9-25(11-13)18(27)12-3-8-16(21)22-10-12/h3-8,10,13H,1-2,9,11H2,(H,23,24,28)
InChIKeyHBADBQOCPFZOGO-UHFFFAOYSA-N
MW418.28 g/mol
LogP3.28
Rot. Bonds3

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

2-(4-chlorophenyl)-5-[1-(6-chloropyridine-3-carbonyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one (PubChem CID 137299400) has the molecular formula C19H17Cl2N5O2 and a molecular weight of 418.28 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-[1-(6-chloropyridine-3-carbonyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-[1-(6-chloropyridine-3-carbonyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one
PubChem CID137299400
Molecular FormulaC19H17Cl2N5O2
Molecular Weight418.28 g/mol
Exact Mass417.08
IUPAC Name2-(4-chlorophenyl)-5-[1-(6-chloropyridine-3-carbonyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one
SMILESO=C(c1ccc(Cl)nc1)N1CCCC(c2nn(-c3ccc(Cl)cc3)c(=O)[nH]2)C1
InChIInChI=1S/C19H17Cl2N5O2/c20-14-4-6-15(7-5-14)26-19(28)23-17(24-26)13-2-1-9-25(11-13)18(27)12-3-8-16(21)22-10-12/h3-8,10,13H,1-2,9,11H2,(H,23,24,28)
InChIKeyHBADBQOCPFZOGO-UHFFFAOYSA-N
XLogP3.28
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.28
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-(4-chlorophenyl)-5-[1-(6-chloropyridine-3-carbonyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-(4-chlorophenyl)-5-[1-(6-chloropyridine-3-carbonyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one (CID 137299400) is 2-(4-chlorophenyl)-5-[1-(6-chloropyridine-3-carbonyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(4-chlorophenyl)-5-[1-(6-chloropyridine-3-carbonyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-(4-chlorophenyl)-5-[1-(6-chloropyridine-3-carbonyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one is O=C(c1ccc(Cl)nc1)N1CCCC(c2nn(-c3ccc(Cl)cc3)c(=O)[nH]2)C1.
What is the InChIKey of 2-(4-chlorophenyl)-5-[1-(6-chloropyridine-3-carbonyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one?
The InChIKey is HBADBQOCPFZOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N5O2/c20-14-4-6-15(7-5-14)26-19(28)23-17(24-26)13-2-1-9-25(11-13)18(27)12-3-8-16(21)22-10-12/h3-8,10,13H,1-2,9,11H2,(H,23,24,28).
What are the key properties of 2-(4-chlorophenyl)-5-[1-(6-chloropyridine-3-carbonyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one?
2-(4-chlorophenyl)-5-[1-(6-chloropyridine-3-carbonyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one has a molecular weight of 418.28 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-[1-(6-chloropyridine-3-carbonyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137299400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).