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

C17H19N5O2 — CID 119074902

IUPAC2-(6-methyl-1-benzofuran-3-yl)-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethanone
SMILESCc1ccc2c(CC(=O)N3CCN(c4ncn[nH]4)CC3)coc2c1
InChIInChI=1S/C17H19N5O2/c1-12-2-3-14-13(10-24-15(14)8-12)9-16(23)21-4-6-22(7-5-21)17-18-11-19-20-17/h2-3,8,10-11H,4-7,9H2,1H3,(H,18,19,20)
InChIKeyVVXAOUVMCVDQEY-UHFFFAOYSA-N
MW325.37 g/mol
LogP1.75
Rot. Bonds3

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

2-(6-methyl-1-benzofuran-3-yl)-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethanone (PubChem CID 119074902) has the molecular formula C17H19N5O2 and a molecular weight of 325.37 g/mol. Its IUPAC name is 2-(6-methyl-1-benzofuran-3-yl)-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(6-methyl-1-benzofuran-3-yl)-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethanone
PubChem CID119074902
Molecular FormulaC17H19N5O2
Molecular Weight325.37 g/mol
Exact Mass325.15
IUPAC Name2-(6-methyl-1-benzofuran-3-yl)-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethanone
SMILESCc1ccc2c(CC(=O)N3CCN(c4ncn[nH]4)CC3)coc2c1
InChIInChI=1S/C17H19N5O2/c1-12-2-3-14-13(10-24-15(14)8-12)9-16(23)21-4-6-22(7-5-21)17-18-11-19-20-17/h2-3,8,10-11H,4-7,9H2,1H3,(H,18,19,20)
InChIKeyVVXAOUVMCVDQEY-UHFFFAOYSA-N
XLogP1.75
TPSA78.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(6-methyl-1-benzofuran-3-yl)ethanone
CID 18872277
2-(6-methyl-1-benzofuran-3-yl)-1-(4-methylpiperidin-1-yl)ethanone
CID 18872267
2-(6-methyl-1-benzofuran-3-yl)-1-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 124964719
1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one
CID 141318848
2-(6-ethyl-1-benzofuran-3-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
CID 18138904
methyl 5-[2-(6-methyl-1-benzofuran-3-yl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 50957815
1-[2-(6-methyl-1-benzofuran-3-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 43239499
1-(4-benzylpiperazin-1-yl)-2-(5-methyl-1-benzofuran-3-yl)ethanone
CID 18860467
2-ethylsulfanyl-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethanone
CID 118769757
2-(6-methyl-1-benzofuran-3-yl)-1-(2-pyridin-4-ylmorpholin-4-yl)ethanone
CID 155983415
2-(6-methyl-1-benzofuran-3-yl)-1-(2-methylpiperidin-1-yl)ethanone
CID 18872264
2-(6-methyl-1-benzofuran-3-yl)-N-(1H-pyrazol-5-yl)acetamide
CID 61393726

Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-1-benzofuran-3-yl)-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(6-methyl-1-benzofuran-3-yl)-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethanone (CID 119074902) is 2-(6-methyl-1-benzofuran-3-yl)-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(6-methyl-1-benzofuran-3-yl)-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(6-methyl-1-benzofuran-3-yl)-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethanone is Cc1ccc2c(CC(=O)N3CCN(c4ncn[nH]4)CC3)coc2c1.
What is the InChIKey of 2-(6-methyl-1-benzofuran-3-yl)-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethanone?
The InChIKey is VVXAOUVMCVDQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2/c1-12-2-3-14-13(10-24-15(14)8-12)9-16(23)21-4-6-22(7-5-21)17-18-11-19-20-17/h2-3,8,10-11H,4-7,9H2,1H3,(H,18,19,20).
What are the key properties of 2-(6-methyl-1-benzofuran-3-yl)-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethanone?
2-(6-methyl-1-benzofuran-3-yl)-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethanone has a molecular weight of 325.37 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-1-benzofuran-3-yl)-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 119074902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).