[2-[2-(4-benzyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-(4-methoxy-2-methylphenyl)methanone

C24H28N4O2 — CID 155881579

IUPAC[2-[2-(4-benzyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-(4-methoxy-2-methylphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCCC2CCc2nncn2Cc2ccccc2)c(C)c1
InChIInChI=1S/C24H28N4O2/c1-18-15-21(30-2)11-12-22(18)24(29)28-14-6-9-20(28)10-13-23-26-25-17-27(23)16-19-7-4-3-5-8-19/h3-5,7-8,11-12,15,17,20H,6,9-10,13-14,16H2,1-2H3
InChIKeyRIEUGJYKDNZVDA-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.88
Rot. Bonds7

About [2-[2-(4-benzyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-(4-methoxy-2-methylphenyl)methanone

[2-[2-(4-benzyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-(4-methoxy-2-methylphenyl)methanone (PubChem CID 155881579) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is [2-[2-(4-benzyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-(4-methoxy-2-methylphenyl)methanone.

Molecular Properties

Compound Name[2-[2-(4-benzyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-(4-methoxy-2-methylphenyl)methanone
PubChem CID155881579
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name[2-[2-(4-benzyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-(4-methoxy-2-methylphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCCC2CCc2nncn2Cc2ccccc2)c(C)c1
InChIInChI=1S/C24H28N4O2/c1-18-15-21(30-2)11-12-22(18)24(29)28-14-6-9-20(28)10-13-23-26-25-17-27(23)16-19-7-4-3-5-8-19/h3-5,7-8,11-12,15,17,20H,6,9-10,13-14,16H2,1-2H3
InChIKeyRIEUGJYKDNZVDA-UHFFFAOYSA-N
XLogP3.88
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[2-(4-benzyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 155881570
[2-[2-(4-benzyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-cyclopent-3-en-1-ylmethanone
CID 155881584
[2-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone
CID 155881600
[2-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-(furan-2-yl)methanone
CID 155881609
1-[2-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 155881635
(6-methoxy-1H-indol-2-yl)-[2-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]methanone
CID 155882027
[2-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidin-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 155881662
[2-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidin-1-yl]-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 155881668
(2,5-dimethylpyrazol-3-yl)-[(2R)-2-(2-phenylethyl)pyrrolidin-1-yl]methanone
CID 95578829
[2-(2-chloroethyl)pyrrolidin-1-yl]-(2-hydroxy-5-methoxyphenyl)methanone
CID 112748279
[(2S)-2-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 92626793
1-(4-methoxy-2-methylbenzoyl)piperidine-2-carboxylic acid
CID 119175727

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-benzyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-(4-methoxy-2-methylphenyl)methanone?
The IUPAC name of [2-[2-(4-benzyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-(4-methoxy-2-methylphenyl)methanone (CID 155881579) is [2-[2-(4-benzyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-(4-methoxy-2-methylphenyl)methanone.
What is the SMILES notation for [2-[2-(4-benzyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-(4-methoxy-2-methylphenyl)methanone?
The canonical SMILES for [2-[2-(4-benzyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-(4-methoxy-2-methylphenyl)methanone is COc1ccc(C(=O)N2CCCC2CCc2nncn2Cc2ccccc2)c(C)c1.
What is the InChIKey of [2-[2-(4-benzyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-(4-methoxy-2-methylphenyl)methanone?
The InChIKey is RIEUGJYKDNZVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-18-15-21(30-2)11-12-22(18)24(29)28-14-6-9-20(28)10-13-23-26-25-17-27(23)16-19-7-4-3-5-8-19/h3-5,7-8,11-12,15,17,20H,6,9-10,13-14,16H2,1-2H3.
What are the key properties of [2-[2-(4-benzyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-(4-methoxy-2-methylphenyl)methanone?
[2-[2-(4-benzyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-(4-methoxy-2-methylphenyl)methanone has a molecular weight of 404.51 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-benzyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-(4-methoxy-2-methylphenyl)methanone is sourced from PubChem (CID 155881579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).