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

C21H28N4O2 — CID 155881635

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

1-[2-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone (PubChem CID 155881635) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-[2-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone.

Molecular Properties

• Compound Name: 1-[2-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
• PubChem CID: 155881635
• Molecular Formula: C21H28N4O2
• Molecular Weight: 368.48 g/mol
• Exact Mass: 368.22
• IUPAC Name: 1-[2-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
• SMILES: COc1ccc(CC(=O)N2CCCC2CCc2nncn2CC2CC2)cc1
• InChI: InChI=1S/C21H28N4O2/c1-27-19-9-6-16(7-10-19)13-21(26)25-12-2-3-18(25)8-11-20-23-22-15-24(20)14-17-4-5-17/h6-7,9-10,15,17-18H,2-5,8,11-14H2,1H3
• InChIKey: LKUMKLYWRVZUSM-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 60.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.48
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone?

The IUPAC name of 1-[2-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone (CID 155881635) is 1-[2-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone.

What is the SMILES notation for 1-[2-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone?

The canonical SMILES for 1-[2-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone is COc1ccc(CC(=O)N2CCCC2CCc2nncn2CC2CC2)cc1.

What is the InChIKey of 1-[2-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone?

The InChIKey is LKUMKLYWRVZUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-27-19-9-6-16(7-10-19)13-21(26)25-12-2-3-18(25)8-11-20-23-22-15-24(20)14-17-4-5-17/h6-7,9-10,15,17-18H,2-5,8,11-14H2,1H3.

What are the key properties of 1-[2-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone?

1-[2-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone has a molecular weight of 368.48 g/mol, XLogP of 2.86, 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-(cyclopropylmethyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 155881635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).