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

C14H15N3O2 — CID 141417981

IUPAC1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2-(1,2,4-triazol-1-yl)ethanone
SMILESCC1(C)Cc2cc(C(=O)Cn3cncn3)ccc2O1
InChIInChI=1S/C14H15N3O2/c1-14(2)6-11-5-10(3-4-13(11)19-14)12(18)7-17-9-15-8-16-17/h3-5,8-9H,6-7H2,1-2H3
InChIKeyCWTOYWMFSQEZIK-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.87
Rot. Bonds3

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

1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2-(1,2,4-triazol-1-yl)ethanone (PubChem CID 141417981) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2-(1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2-(1,2,4-triazol-1-yl)ethanone
PubChem CID141417981
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2-(1,2,4-triazol-1-yl)ethanone
SMILESCC1(C)Cc2cc(C(=O)Cn3cncn3)ccc2O1
InChIInChI=1S/C14H15N3O2/c1-14(2)6-11-5-10(3-4-13(11)19-14)12(18)7-17-9-15-8-16-17/h3-5,8-9H,6-7H2,1-2H3
InChIKeyCWTOYWMFSQEZIK-UHFFFAOYSA-N
XLogP1.87
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2-(1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2-(1,2,4-triazol-1-yl)ethanone (CID 141417981) is 1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2-(1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2-(1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2-(1,2,4-triazol-1-yl)ethanone is CC1(C)Cc2cc(C(=O)Cn3cncn3)ccc2O1.
What is the InChIKey of 1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2-(1,2,4-triazol-1-yl)ethanone?
The InChIKey is CWTOYWMFSQEZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-14(2)6-11-5-10(3-4-13(11)19-14)12(18)7-17-9-15-8-16-17/h3-5,8-9H,6-7H2,1-2H3.
What are the key properties of 1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2-(1,2,4-triazol-1-yl)ethanone?
1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2-(1,2,4-triazol-1-yl)ethanone has a molecular weight of 257.29 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2-(1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 141417981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).