1-(2,5-dimethylfuran-3-yl)-2-(1-methyltriazol-4-yl)ethanone

C11H13N3O2 — CID 107062798

IUPAC1-(2,5-dimethylfuran-3-yl)-2-(1-methyltriazol-4-yl)ethanone
SMILESCc1cc(C(=O)Cc2cn(C)nn2)c(C)o1
InChIInChI=1S/C11H13N3O2/c1-7-4-10(8(2)16-7)11(15)5-9-6-14(3)13-12-9/h4,6H,5H2,1-3H3
InChIKeyHKTNDKCNQABHTO-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.45
Rot. Bonds3

About 1-(2,5-dimethylfuran-3-yl)-2-(1-methyltriazol-4-yl)ethanone

1-(2,5-dimethylfuran-3-yl)-2-(1-methyltriazol-4-yl)ethanone (PubChem CID 107062798) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 1-(2,5-dimethylfuran-3-yl)-2-(1-methyltriazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(2,5-dimethylfuran-3-yl)-2-(1-methyltriazol-4-yl)ethanone
PubChem CID107062798
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name1-(2,5-dimethylfuran-3-yl)-2-(1-methyltriazol-4-yl)ethanone
SMILESCc1cc(C(=O)Cc2cn(C)nn2)c(C)o1
InChIInChI=1S/C11H13N3O2/c1-7-4-10(8(2)16-7)11(15)5-9-6-14(3)13-12-9/h4,6H,5H2,1-3H3
InChIKeyHKTNDKCNQABHTO-UHFFFAOYSA-N
XLogP1.45
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chloro-2-methylphenyl)-2-(1-methyltriazol-4-yl)ethanone
CID 107101924
2-(1-methyltriazol-4-yl)acetic acid
CID 58281215
1-(2-amino-4-chlorophenyl)-2-(1-methyltriazol-4-yl)ethanone
CID 107047091
1-(4-methylthiadiazol-5-yl)-2-(1-methyltriazol-4-yl)ethanone
CID 107062722
1-(4-chloro-3-methylphenyl)-2-(1-methyltriazol-4-yl)ethanone
CID 107062652
1-(3-fluoro-4-pyridinyl)-2-(1-methyltriazol-4-yl)ethanone
CID 107047379
1-(2,5-dimethylfuran-3-yl)-2-(furan-3-yl)ethanone
CID 115795910
1-(2,5-dimethylfuran-3-yl)-2-(2,6-dimethylphenyl)ethanone
CID 115792625
3-methyl-1-(1-methyltriazol-4-yl)but-3-en-2-one
CID 107047590
1-(3-amino-5-chlorophenyl)-2-(1-methyltriazol-4-yl)ethanone
CID 107062342
(2,5-dimethylfuran-3-yl)-(3-methyltriazol-4-yl)methanone
CID 115806862
4-methyl-1-(1-methyltriazol-4-yl)hexan-2-one
CID 107062841

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylfuran-3-yl)-2-(1-methyltriazol-4-yl)ethanone?
The IUPAC name of 1-(2,5-dimethylfuran-3-yl)-2-(1-methyltriazol-4-yl)ethanone (CID 107062798) is 1-(2,5-dimethylfuran-3-yl)-2-(1-methyltriazol-4-yl)ethanone.
What is the SMILES notation for 1-(2,5-dimethylfuran-3-yl)-2-(1-methyltriazol-4-yl)ethanone?
The canonical SMILES for 1-(2,5-dimethylfuran-3-yl)-2-(1-methyltriazol-4-yl)ethanone is Cc1cc(C(=O)Cc2cn(C)nn2)c(C)o1.
What is the InChIKey of 1-(2,5-dimethylfuran-3-yl)-2-(1-methyltriazol-4-yl)ethanone?
The InChIKey is HKTNDKCNQABHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-7-4-10(8(2)16-7)11(15)5-9-6-14(3)13-12-9/h4,6H,5H2,1-3H3.
What are the key properties of 1-(2,5-dimethylfuran-3-yl)-2-(1-methyltriazol-4-yl)ethanone?
1-(2,5-dimethylfuran-3-yl)-2-(1-methyltriazol-4-yl)ethanone has a molecular weight of 219.24 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylfuran-3-yl)-2-(1-methyltriazol-4-yl)ethanone is sourced from PubChem (CID 107062798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).