2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[2-(naphthalen-2-ylmethyl)pyrrolidin-1-yl]ethanone

C21H24N4O — CID 155959590

IUPAC2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[2-(naphthalen-2-ylmethyl)pyrrolidin-1-yl]ethanone
SMILESCc1nc(C)n(CC(=O)N2CCCC2Cc2ccc3ccccc3c2)n1
InChIInChI=1S/C21H24N4O/c1-15-22-16(2)25(23-15)14-21(26)24-11-5-8-20(24)13-17-9-10-18-6-3-4-7-19(18)12-17/h3-4,6-7,9-10,12,20H,5,8,11,13-14H2,1-2H3
InChIKeyNPEGRUWXHZPLOQ-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.28
Rot. Bonds4

About 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[2-(naphthalen-2-ylmethyl)pyrrolidin-1-yl]ethanone

2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[2-(naphthalen-2-ylmethyl)pyrrolidin-1-yl]ethanone (PubChem CID 155959590) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[2-(naphthalen-2-ylmethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[2-(naphthalen-2-ylmethyl)pyrrolidin-1-yl]ethanone
PubChem CID155959590
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[2-(naphthalen-2-ylmethyl)pyrrolidin-1-yl]ethanone
SMILESCc1nc(C)n(CC(=O)N2CCCC2Cc2ccc3ccccc3c2)n1
InChIInChI=1S/C21H24N4O/c1-15-22-16(2)25(23-15)14-21(26)24-11-5-8-20(24)13-17-9-10-18-6-3-4-7-19(18)12-17/h3-4,6-7,9-10,12,20H,5,8,11,13-14H2,1-2H3
InChIKeyNPEGRUWXHZPLOQ-UHFFFAOYSA-N
XLogP3.28
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[2-(naphthalen-2-ylmethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[2-(naphthalen-2-ylmethyl)pyrrolidin-1-yl]ethanone (CID 155959590) is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[2-(naphthalen-2-ylmethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[2-(naphthalen-2-ylmethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[2-(naphthalen-2-ylmethyl)pyrrolidin-1-yl]ethanone is Cc1nc(C)n(CC(=O)N2CCCC2Cc2ccc3ccccc3c2)n1.
What is the InChIKey of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[2-(naphthalen-2-ylmethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is NPEGRUWXHZPLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O/c1-15-22-16(2)25(23-15)14-21(26)24-11-5-8-20(24)13-17-9-10-18-6-3-4-7-19(18)12-17/h3-4,6-7,9-10,12,20H,5,8,11,13-14H2,1-2H3.
What are the key properties of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[2-(naphthalen-2-ylmethyl)pyrrolidin-1-yl]ethanone?
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[2-(naphthalen-2-ylmethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 348.45 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[2-(naphthalen-2-ylmethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 155959590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).