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

C22H23ClN4O2 — CID 137299556

IUPAC2-benzyl-5-[1-[2-(3-chlorophenyl)acetyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
SMILESO=C(Cc1cccc(Cl)c1)N1CCC(c2nn(Cc3ccccc3)c(=O)[nH]2)CC1
InChIInChI=1S/C22H23ClN4O2/c23-19-8-4-7-17(13-19)14-20(28)26-11-9-18(10-12-26)21-24-22(29)27(25-21)15-16-5-2-1-3-6-16/h1-8,13,18H,9-12,14-15H2,(H,24,25,29)
InChIKeyGMTULQXJWPIRHY-UHFFFAOYSA-N
MW410.91 g/mol
LogP3.22
Rot. Bonds5

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

2-benzyl-5-[1-[2-(3-chlorophenyl)acetyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one (PubChem CID 137299556) has the molecular formula C22H23ClN4O2 and a molecular weight of 410.91 g/mol. Its IUPAC name is 2-benzyl-5-[1-[2-(3-chlorophenyl)acetyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-benzyl-5-[1-[2-(3-chlorophenyl)acetyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
PubChem CID137299556
Molecular FormulaC22H23ClN4O2
Molecular Weight410.91 g/mol
Exact Mass410.15
IUPAC Name2-benzyl-5-[1-[2-(3-chlorophenyl)acetyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
SMILESO=C(Cc1cccc(Cl)c1)N1CCC(c2nn(Cc3ccccc3)c(=O)[nH]2)CC1
InChIInChI=1S/C22H23ClN4O2/c23-19-8-4-7-17(13-19)14-20(28)26-11-9-18(10-12-26)21-24-22(29)27(25-21)15-16-5-2-1-3-6-16/h1-8,13,18H,9-12,14-15H2,(H,24,25,29)
InChIKeyGMTULQXJWPIRHY-UHFFFAOYSA-N
XLogP3.22
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-[2-(3-chlorophenyl)acetyl]piperidine-4-carboxamide
CID 95211420
4-benzyl-1-[2-(3-chlorophenyl)acetyl]-1,4-diazepan-5-one
CID 42366762
2-(3-chlorophenyl)-1-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperidin-1-yl]ethanone
CID 112533822
2-benzyl-5-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299300
2-(3-chlorophenyl)-1-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
CID 112537658
1-(3-aminopyrrolidin-1-yl)-2-(3-chlorophenyl)ethanone
CID 62504630
3-benzyl-5-[1-(3-chlorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135470114
1-[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-2-(3-chlorophenyl)ethanone
CID 125118018
2-(4-chlorophenyl)-5-[1-(2-pyridin-2-ylacetyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299392
2-(3-chlorophenyl)-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone
CID 80552385
6-chloro-3-[1-(2-phenylacetyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968181
1-(4-benzoyl-1,4-diazepan-1-yl)-2-(3-chlorophenyl)ethanone
CID 110798191

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[1-[2-(3-chlorophenyl)acetyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-benzyl-5-[1-[2-(3-chlorophenyl)acetyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one (CID 137299556) is 2-benzyl-5-[1-[2-(3-chlorophenyl)acetyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-benzyl-5-[1-[2-(3-chlorophenyl)acetyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-benzyl-5-[1-[2-(3-chlorophenyl)acetyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one is O=C(Cc1cccc(Cl)c1)N1CCC(c2nn(Cc3ccccc3)c(=O)[nH]2)CC1.
What is the InChIKey of 2-benzyl-5-[1-[2-(3-chlorophenyl)acetyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one?
The InChIKey is GMTULQXJWPIRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2/c23-19-8-4-7-17(13-19)14-20(28)26-11-9-18(10-12-26)21-24-22(29)27(25-21)15-16-5-2-1-3-6-16/h1-8,13,18H,9-12,14-15H2,(H,24,25,29).
What are the key properties of 2-benzyl-5-[1-[2-(3-chlorophenyl)acetyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one?
2-benzyl-5-[1-[2-(3-chlorophenyl)acetyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one has a molecular weight of 410.91 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[1-[2-(3-chlorophenyl)acetyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137299556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).