3-[1-[2-(3-chloro-4-methoxyphenyl)acetyl]piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one

C22H23ClN4O3 — CID 91890655

IUPAC3-[1-[2-(3-chloro-4-methoxyphenyl)acetyl]piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(CC(=O)N2CCC(c3n[nH]c(=O)n3-c3ccccc3)CC2)cc1Cl
InChIInChI=1S/C22H23ClN4O3/c1-30-19-8-7-15(13-18(19)23)14-20(28)26-11-9-16(10-12-26)21-24-25-22(29)27(21)17-5-3-2-4-6-17/h2-8,13,16H,9-12,14H2,1H3,(H,25,29)
InChIKeyQQVCRXYPCXWMBB-UHFFFAOYSA-N
MW426.90 g/mol
LogP3.17
Rot. Bonds5

About 3-[1-[2-(3-chloro-4-methoxyphenyl)acetyl]piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one

3-[1-[2-(3-chloro-4-methoxyphenyl)acetyl]piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one (PubChem CID 91890655) has the molecular formula C22H23ClN4O3 and a molecular weight of 426.90 g/mol. Its IUPAC name is 3-[1-[2-(3-chloro-4-methoxyphenyl)acetyl]piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-[2-(3-chloro-4-methoxyphenyl)acetyl]piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one
PubChem CID91890655
Molecular FormulaC22H23ClN4O3
Molecular Weight426.90 g/mol
Exact Mass426.15
IUPAC Name3-[1-[2-(3-chloro-4-methoxyphenyl)acetyl]piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(CC(=O)N2CCC(c3n[nH]c(=O)n3-c3ccccc3)CC2)cc1Cl
InChIInChI=1S/C22H23ClN4O3/c1-30-19-8-7-15(13-18(19)23)14-20(28)26-11-9-16(10-12-26)21-24-25-22(29)27(21)17-5-3-2-4-6-17/h2-8,13,16H,9-12,14H2,1H3,(H,25,29)
InChIKeyQQVCRXYPCXWMBB-UHFFFAOYSA-N
XLogP3.17
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-(3-chloro-4-methoxyphenyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 110767057
2-(3-chloro-4-methoxyphenyl)-1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]ethanone
CID 53121768
1-(azepan-1-yl)-2-(3-chloro-4-methoxyphenyl)ethanone
CID 110767076
3-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one
CID 91809791
2-(3-chloro-4-methoxyphenyl)-1-[4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]ethanone
CID 53121898
2-(3-chloro-4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 110767033
4-[(4-fluorophenyl)methyl]-3-[1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 91890592
4-[(4-methoxyphenyl)methyl]-3-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 91890615
3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one
CID 91809967
4-[(4-fluorophenyl)methyl]-3-[1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 91890579
1-[4-(3-chloro-4-methoxyphenyl)piperazin-1-yl]-2-phenylethanone
CID 113077100
3-[1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one
CID 56709135

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(3-chloro-4-methoxyphenyl)acetyl]piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-[2-(3-chloro-4-methoxyphenyl)acetyl]piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one (CID 91890655) is 3-[1-[2-(3-chloro-4-methoxyphenyl)acetyl]piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-[2-(3-chloro-4-methoxyphenyl)acetyl]piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-[2-(3-chloro-4-methoxyphenyl)acetyl]piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one is COc1ccc(CC(=O)N2CCC(c3n[nH]c(=O)n3-c3ccccc3)CC2)cc1Cl.
What is the InChIKey of 3-[1-[2-(3-chloro-4-methoxyphenyl)acetyl]piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one?
The InChIKey is QQVCRXYPCXWMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3/c1-30-19-8-7-15(13-18(19)23)14-20(28)26-11-9-16(10-12-26)21-24-25-22(29)27(21)17-5-3-2-4-6-17/h2-8,13,16H,9-12,14H2,1H3,(H,25,29).
What are the key properties of 3-[1-[2-(3-chloro-4-methoxyphenyl)acetyl]piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one?
3-[1-[2-(3-chloro-4-methoxyphenyl)acetyl]piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one has a molecular weight of 426.90 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(3-chloro-4-methoxyphenyl)acetyl]piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 91890655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).