2-(4,6-dimethyl-1-benzofuran-3-yl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone

C19H22N4O2 — CID 119067262

IUPAC2-(4,6-dimethyl-1-benzofuran-3-yl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
SMILESCc1cc(C)c2c(CC(=O)N3CCCC3c3n[nH]c(C)n3)coc2c1
InChIInChI=1S/C19H22N4O2/c1-11-7-12(2)18-14(10-25-16(18)8-11)9-17(24)23-6-4-5-15(23)19-20-13(3)21-22-19/h7-8,10,15H,4-6,9H2,1-3H3,(H,20,21,22)
InChIKeyIPKPCCYAOZQQJD-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.38
Rot. Bonds3

About 2-(4,6-dimethyl-1-benzofuran-3-yl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone

2-(4,6-dimethyl-1-benzofuran-3-yl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone (PubChem CID 119067262) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 2-(4,6-dimethyl-1-benzofuran-3-yl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4,6-dimethyl-1-benzofuran-3-yl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
PubChem CID119067262
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name2-(4,6-dimethyl-1-benzofuran-3-yl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
SMILESCc1cc(C)c2c(CC(=O)N3CCCC3c3n[nH]c(C)n3)coc2c1
InChIInChI=1S/C19H22N4O2/c1-11-7-12(2)18-14(10-25-16(18)8-11)9-17(24)23-6-4-5-15(23)19-20-13(3)21-22-19/h7-8,10,15H,4-6,9H2,1-3H3,(H,20,21,22)
InChIKeyIPKPCCYAOZQQJD-UHFFFAOYSA-N
XLogP3.38
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6,7-dimethyl-1-benzofuran-3-yl)-1-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
CID 146142957
1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-pyridin-4-ylethanone
CID 99994061
2-(2-chloro-4-fluorophenyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
CID 77091112
2-(3-methyl-4-pyridinyl)-1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 129492191
2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
CID 99930470
2-(2-chloro-4-fluorophenyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 128969706
2-(6-methyl-1-benzofuran-3-yl)-1-[(2R)-2-(6-methylpyrazin-2-yl)pyrrolidin-1-yl]ethanone
CID 124957195
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
CID 91842583
(5-methyl-1H-indol-2-yl)-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
CID 126446207
2-(2-chloro-6-fluorophenyl)-1-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 129492142
2-(3,5-diethyl-1-methylpyrazol-4-yl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 128969726
2-(5-methoxy-2-pyridinyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 128970102

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethyl-1-benzofuran-3-yl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4,6-dimethyl-1-benzofuran-3-yl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone (CID 119067262) is 2-(4,6-dimethyl-1-benzofuran-3-yl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4,6-dimethyl-1-benzofuran-3-yl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4,6-dimethyl-1-benzofuran-3-yl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone is Cc1cc(C)c2c(CC(=O)N3CCCC3c3n[nH]c(C)n3)coc2c1.
What is the InChIKey of 2-(4,6-dimethyl-1-benzofuran-3-yl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is IPKPCCYAOZQQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-11-7-12(2)18-14(10-25-16(18)8-11)9-17(24)23-6-4-5-15(23)19-20-13(3)21-22-19/h7-8,10,15H,4-6,9H2,1-3H3,(H,20,21,22).
What are the key properties of 2-(4,6-dimethyl-1-benzofuran-3-yl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone?
2-(4,6-dimethyl-1-benzofuran-3-yl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 338.41 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethyl-1-benzofuran-3-yl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 119067262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).