2-(2-ethyl-1,2,4-triazol-3-yl)-1-(5-methyl-1-benzofuran-2-yl)ethanone

C15H15N3O2 — CID 105111398

IUPAC2-(2-ethyl-1,2,4-triazol-3-yl)-1-(5-methyl-1-benzofuran-2-yl)ethanone
SMILESCCn1ncnc1CC(=O)c1cc2cc(C)ccc2o1
InChIInChI=1S/C15H15N3O2/c1-3-18-15(16-9-17-18)8-12(19)14-7-11-6-10(2)4-5-13(11)20-14/h4-7,9H,3,8H2,1-2H3
InChIKeyPESLEIVQVDDJLI-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.78
Rot. Bonds4

About 2-(2-ethyl-1,2,4-triazol-3-yl)-1-(5-methyl-1-benzofuran-2-yl)ethanone

2-(2-ethyl-1,2,4-triazol-3-yl)-1-(5-methyl-1-benzofuran-2-yl)ethanone (PubChem CID 105111398) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-(2-ethyl-1,2,4-triazol-3-yl)-1-(5-methyl-1-benzofuran-2-yl)ethanone.

Molecular Properties

Compound Name2-(2-ethyl-1,2,4-triazol-3-yl)-1-(5-methyl-1-benzofuran-2-yl)ethanone
PubChem CID105111398
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name2-(2-ethyl-1,2,4-triazol-3-yl)-1-(5-methyl-1-benzofuran-2-yl)ethanone
SMILESCCn1ncnc1CC(=O)c1cc2cc(C)ccc2o1
InChIInChI=1S/C15H15N3O2/c1-3-18-15(16-9-17-18)8-12(19)14-7-11-6-10(2)4-5-13(11)20-14/h4-7,9H,3,8H2,1-2H3
InChIKeyPESLEIVQVDDJLI-UHFFFAOYSA-N
XLogP2.78
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-chloro-4-methylphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 106865037
1-[5-(aminomethyl)furan-2-yl]-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 116590106
1-(5-methyl-1-benzofuran-2-yl)-2-(5-methyl-2-pyridinyl)ethanone
CID 66448685
1-(5-methyl-1-benzofuran-2-yl)hexan-1-one
CID 115808102
(4-chloro-1-ethylpyrazol-5-yl)-(5-methyl-1-benzofuran-2-yl)methanone
CID 105130288
[(2-ethyl-1,2,4-triazol-3-yl)-(5-methyl-1-benzofuran-2-yl)methyl]hydrazine
CID 112744358
2-(5-bromo-3-pyridinyl)-1-(5-methyl-1-benzofuran-2-yl)ethanone
CID 105128836
(1-ethylpyrazol-4-yl)-(5-methyl-1-benzofuran-2-yl)methanone
CID 63327124
1-(5-methyl-1-benzofuran-2-yl)-2-(propylamino)ethanone
CID 114736423
3-methyl-1-(5-methyl-1-benzofuran-2-yl)pentan-1-one
CID 115808089
2-(4-bromothiophen-2-yl)-1-(5-methyl-1-benzofuran-2-yl)ethanone
CID 105092387
2-(2,5-dichlorophenyl)-1-(5-methyl-1-benzofuran-2-yl)ethanone
CID 105102492

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-1,2,4-triazol-3-yl)-1-(5-methyl-1-benzofuran-2-yl)ethanone?
The IUPAC name of 2-(2-ethyl-1,2,4-triazol-3-yl)-1-(5-methyl-1-benzofuran-2-yl)ethanone (CID 105111398) is 2-(2-ethyl-1,2,4-triazol-3-yl)-1-(5-methyl-1-benzofuran-2-yl)ethanone.
What is the SMILES notation for 2-(2-ethyl-1,2,4-triazol-3-yl)-1-(5-methyl-1-benzofuran-2-yl)ethanone?
The canonical SMILES for 2-(2-ethyl-1,2,4-triazol-3-yl)-1-(5-methyl-1-benzofuran-2-yl)ethanone is CCn1ncnc1CC(=O)c1cc2cc(C)ccc2o1.
What is the InChIKey of 2-(2-ethyl-1,2,4-triazol-3-yl)-1-(5-methyl-1-benzofuran-2-yl)ethanone?
The InChIKey is PESLEIVQVDDJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c1-3-18-15(16-9-17-18)8-12(19)14-7-11-6-10(2)4-5-13(11)20-14/h4-7,9H,3,8H2,1-2H3.
What are the key properties of 2-(2-ethyl-1,2,4-triazol-3-yl)-1-(5-methyl-1-benzofuran-2-yl)ethanone?
2-(2-ethyl-1,2,4-triazol-3-yl)-1-(5-methyl-1-benzofuran-2-yl)ethanone has a molecular weight of 269.30 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-1,2,4-triazol-3-yl)-1-(5-methyl-1-benzofuran-2-yl)ethanone is sourced from PubChem (CID 105111398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).