1-[2-[2-(4-benzyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone

C24H28N4O2 — CID 155881570

IUPAC1-[2-[2-(4-benzyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCCC2CCc2nncn2Cc2ccccc2)cc1
InChIInChI=1S/C24H28N4O2/c1-30-22-12-9-19(10-13-22)16-24(29)28-15-5-8-21(28)11-14-23-26-25-18-27(23)17-20-6-3-2-4-7-20/h2-4,6-7,9-10,12-13,18,21H,5,8,11,14-17H2,1H3
InChIKeySAEOBXUUIAOOHA-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.50
Rot. Bonds8

About 1-[2-[2-(4-benzyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone

1-[2-[2-(4-benzyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone (PubChem CID 155881570) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 1-[2-[2-(4-benzyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[2-[2-(4-benzyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
PubChem CID155881570
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name1-[2-[2-(4-benzyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCCC2CCc2nncn2Cc2ccccc2)cc1
InChIInChI=1S/C24H28N4O2/c1-30-22-12-9-19(10-13-22)16-24(29)28-15-5-8-21(28)11-14-23-26-25-18-27(23)17-20-6-3-2-4-7-20/h2-4,6-7,9-10,12-13,18,21H,5,8,11,14-17H2,1H3
InChIKeySAEOBXUUIAOOHA-UHFFFAOYSA-N
XLogP3.50
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 155881635
[2-[2-(4-benzyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-(4-methoxy-2-methylphenyl)methanone
CID 155881579
[2-[2-(4-benzyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-cyclopent-3-en-1-ylmethanone
CID 155881584
1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 90585600
1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 74554965
2-(4-methoxyphenyl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 51095038
[2-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone
CID 155881600
2-(2-chlorophenyl)-1-[2-[2-(4-phenyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]ethanone
CID 155881681
[2-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-(furan-2-yl)methanone
CID 155881609
1-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 95605851
2-(3-methoxyphenyl)-1-[(2S)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]ethanone
CID 125009146
1-[2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 56779478

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-benzyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone?
The IUPAC name of 1-[2-[2-(4-benzyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone (CID 155881570) is 1-[2-[2-(4-benzyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[2-[2-(4-benzyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone?
The canonical SMILES for 1-[2-[2-(4-benzyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone is COc1ccc(CC(=O)N2CCCC2CCc2nncn2Cc2ccccc2)cc1.
What is the InChIKey of 1-[2-[2-(4-benzyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone?
The InChIKey is SAEOBXUUIAOOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-30-22-12-9-19(10-13-22)16-24(29)28-15-5-8-21(28)11-14-23-26-25-18-27(23)17-20-6-3-2-4-7-20/h2-4,6-7,9-10,12-13,18,21H,5,8,11,14-17H2,1H3.
What are the key properties of 1-[2-[2-(4-benzyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone?
1-[2-[2-(4-benzyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone has a molecular weight of 404.51 g/mol, XLogP of 3.50, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4-benzyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 155881570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).