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

C14H13N3O2 — CID 61347494

IUPAC1-(1-benzofuran-2-yl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone
SMILESCc1nc(C)n(CC(=O)c2cc3ccccc3o2)n1
InChIInChI=1S/C14H13N3O2/c1-9-15-10(2)17(16-9)8-12(18)14-7-11-5-3-4-6-13(11)19-14/h3-7H,8H2,1-2H3
InChIKeyODFDQACYQHRWSJ-UHFFFAOYSA-N
MW255.28 g/mol
LogP2.52
Rot. Bonds3

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

1-(1-benzofuran-2-yl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone (PubChem CID 61347494) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is 1-(1-benzofuran-2-yl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(1-benzofuran-2-yl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone
PubChem CID61347494
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Name1-(1-benzofuran-2-yl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone
SMILESCc1nc(C)n(CC(=O)c2cc3ccccc3o2)n1
InChIInChI=1S/C14H13N3O2/c1-9-15-10(2)17(16-9)8-12(18)14-7-11-5-3-4-6-13(11)19-14/h3-7H,8H2,1-2H3
InChIKeyODFDQACYQHRWSJ-UHFFFAOYSA-N
XLogP2.52
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-yl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-(1-benzofuran-2-yl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone (CID 61347494) is 1-(1-benzofuran-2-yl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-(1-benzofuran-2-yl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-(1-benzofuran-2-yl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone is Cc1nc(C)n(CC(=O)c2cc3ccccc3o2)n1.
What is the InChIKey of 1-(1-benzofuran-2-yl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone?
The InChIKey is ODFDQACYQHRWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c1-9-15-10(2)17(16-9)8-12(18)14-7-11-5-3-4-6-13(11)19-14/h3-7H,8H2,1-2H3.
What are the key properties of 1-(1-benzofuran-2-yl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone?
1-(1-benzofuran-2-yl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone has a molecular weight of 255.28 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-yl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 61347494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).