2-(4-chlorophenyl)-5-[1-(2-pyridin-2-ylacetyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one

C20H20ClN5O2 — CID 137299392

IUPAC2-(4-chlorophenyl)-5-[1-(2-pyridin-2-ylacetyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one
SMILESO=C(Cc1ccccn1)N1CCC(c2nn(-c3ccc(Cl)cc3)c(=O)[nH]2)CC1
InChIInChI=1S/C20H20ClN5O2/c21-15-4-6-17(7-5-15)26-20(28)23-19(24-26)14-8-11-25(12-9-14)18(27)13-16-3-1-2-10-22-16/h1-7,10,14H,8-9,11-13H2,(H,23,24,28)
InChIKeyKDECNEPVHJZAAR-UHFFFAOYSA-N
MW397.87 g/mol
LogP2.56
Rot. Bonds4

About 2-(4-chlorophenyl)-5-[1-(2-pyridin-2-ylacetyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one

2-(4-chlorophenyl)-5-[1-(2-pyridin-2-ylacetyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one (PubChem CID 137299392) has the molecular formula C20H20ClN5O2 and a molecular weight of 397.87 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-[1-(2-pyridin-2-ylacetyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-[1-(2-pyridin-2-ylacetyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one
PubChem CID137299392
Molecular FormulaC20H20ClN5O2
Molecular Weight397.87 g/mol
Exact Mass397.13
IUPAC Name2-(4-chlorophenyl)-5-[1-(2-pyridin-2-ylacetyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one
SMILESO=C(Cc1ccccn1)N1CCC(c2nn(-c3ccc(Cl)cc3)c(=O)[nH]2)CC1
InChIInChI=1S/C20H20ClN5O2/c21-15-4-6-17(7-5-15)26-20(28)23-19(24-26)14-8-11-25(12-9-14)18(27)13-16-3-1-2-10-22-16/h1-7,10,14H,8-9,11-13H2,(H,23,24,28)
InChIKeyKDECNEPVHJZAAR-UHFFFAOYSA-N
XLogP2.56
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.87
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(4-chlorophenyl)-5-[1-(2-pyridin-2-ylacetyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one with MolForge

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Related Compounds

2-phenyl-5-[1-(2-pyridin-2-ylacetyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299455
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-pyridin-2-ylethanone
CID 143237953
2-(4-chlorophenyl)-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one
CID 137299382
5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-phenyl-4H-1,2,4-triazol-3-one
CID 137299501
5-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-2-pyridin-2-yl-4H-1,2,4-triazol-3-one
CID 137291269
1-(2-pyridin-2-ylacetyl)piperidine-4-carboxamide
CID 110696934
2-benzyl-5-[1-[2-(3-chlorophenyl)acetyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299556
5-[1-(4-methylbenzoyl)piperidin-4-yl]-2-phenyl-4H-1,2,4-triazol-3-one
CID 137299319
1-(3,4-dihydroxypyrrolidin-1-yl)-2-pyridin-2-ylethanone
CID 106671158
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-2-ylethanone
CID 110696933
2-(4-methoxyphenyl)-5-[1-(2-pyridin-2-ylethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one
CID 177143789
1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-(4-chlorophenyl)ethanone
CID 29128735

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-[1-(2-pyridin-2-ylacetyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-(4-chlorophenyl)-5-[1-(2-pyridin-2-ylacetyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one (CID 137299392) is 2-(4-chlorophenyl)-5-[1-(2-pyridin-2-ylacetyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(4-chlorophenyl)-5-[1-(2-pyridin-2-ylacetyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-(4-chlorophenyl)-5-[1-(2-pyridin-2-ylacetyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one is O=C(Cc1ccccn1)N1CCC(c2nn(-c3ccc(Cl)cc3)c(=O)[nH]2)CC1.
What is the InChIKey of 2-(4-chlorophenyl)-5-[1-(2-pyridin-2-ylacetyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one?
The InChIKey is KDECNEPVHJZAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O2/c21-15-4-6-17(7-5-15)26-20(28)23-19(24-26)14-8-11-25(12-9-14)18(27)13-16-3-1-2-10-22-16/h1-7,10,14H,8-9,11-13H2,(H,23,24,28).
What are the key properties of 2-(4-chlorophenyl)-5-[1-(2-pyridin-2-ylacetyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one?
2-(4-chlorophenyl)-5-[1-(2-pyridin-2-ylacetyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one has a molecular weight of 397.87 g/mol, XLogP of 2.56, 4 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-(2-pyridin-2-ylacetyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137299392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).