1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-(1-methyltriazol-4-yl)ethanone

C14H12FN3O2 — CID 107062804

IUPAC1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-(1-methyltriazol-4-yl)ethanone
SMILESCc1c(C(=O)Cc2cn(C)nn2)oc2ccc(F)cc12
InChIInChI=1S/C14H12FN3O2/c1-8-11-5-9(15)3-4-13(11)20-14(8)12(19)6-10-7-18(2)17-16-10/h3-5,7H,6H2,1-2H3
InChIKeyAPYDLTSOEHXREF-UHFFFAOYSA-N
MW273.27 g/mol
LogP2.43
Rot. Bonds3

About 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-(1-methyltriazol-4-yl)ethanone

1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-(1-methyltriazol-4-yl)ethanone (PubChem CID 107062804) has the molecular formula C14H12FN3O2 and a molecular weight of 273.27 g/mol. Its IUPAC name is 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-(1-methyltriazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-(1-methyltriazol-4-yl)ethanone
PubChem CID107062804
Molecular FormulaC14H12FN3O2
Molecular Weight273.27 g/mol
Exact Mass273.09
IUPAC Name1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-(1-methyltriazol-4-yl)ethanone
SMILESCc1c(C(=O)Cc2cn(C)nn2)oc2ccc(F)cc12
InChIInChI=1S/C14H12FN3O2/c1-8-11-5-9(15)3-4-13(11)20-14(8)12(19)6-10-7-18(2)17-16-10/h3-5,7H,6H2,1-2H3
InChIKeyAPYDLTSOEHXREF-UHFFFAOYSA-N
XLogP2.43
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-(1-methyltriazol-4-yl)ethanol
CID 107065682
(5-fluoro-3-methyl-1-benzofuran-2-yl)-(1-methylpyrazol-4-yl)methanone
CID 79003791
(5-fluoro-3-methyl-1-benzofuran-2-yl)-(2-propylpyrazol-3-yl)methanone
CID 105099960
1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-4,4-dimethylpentan-1-one
CID 105093299
2-(3-bromothiophen-2-yl)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethanone
CID 105092745
1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylprop-2-en-1-one
CID 105112935
(2,5-difluorophenyl)-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone
CID 112723135
(4-chloro-1-methylpyrazol-5-yl)-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone
CID 105132457
(5-fluoro-3-methyl-1-benzofuran-2-yl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 17488293
1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpentan-1-one
CID 107891205
2-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)-methylamino]acetic acid
CID 43241803
5-fluoro-3-methyl-N-[(1-methylimidazol-2-yl)methyl]-1-benzofuran-2-carboxamide
CID 92600014

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-(1-methyltriazol-4-yl)ethanone?
The IUPAC name of 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-(1-methyltriazol-4-yl)ethanone (CID 107062804) is 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-(1-methyltriazol-4-yl)ethanone.
What is the SMILES notation for 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-(1-methyltriazol-4-yl)ethanone?
The canonical SMILES for 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-(1-methyltriazol-4-yl)ethanone is Cc1c(C(=O)Cc2cn(C)nn2)oc2ccc(F)cc12.
What is the InChIKey of 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-(1-methyltriazol-4-yl)ethanone?
The InChIKey is APYDLTSOEHXREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O2/c1-8-11-5-9(15)3-4-13(11)20-14(8)12(19)6-10-7-18(2)17-16-10/h3-5,7H,6H2,1-2H3.
What are the key properties of 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-(1-methyltriazol-4-yl)ethanone?
1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-(1-methyltriazol-4-yl)ethanone has a molecular weight of 273.27 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-(1-methyltriazol-4-yl)ethanone is sourced from PubChem (CID 107062804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).