1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone

C15H17N3O3 — CID 114981251

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone
SMILESCC(C)n1ncnc1CC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H17N3O3/c1-10(2)18-15(16-9-17-18)8-12(19)11-3-4-13-14(7-11)21-6-5-20-13/h3-4,7,9-10H,5-6,8H2,1-2H3
InChIKeyRPKJZUFOQAOZET-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.06
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone (PubChem CID 114981251) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone
PubChem CID114981251
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone
SMILESCC(C)n1ncnc1CC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H17N3O3/c1-10(2)18-15(16-9-17-18)8-12(19)11-3-4-13-14(7-11)21-6-5-20-13/h3-4,7,9-10H,5-6,8H2,1-2H3
InChIKeyRPKJZUFOQAOZET-UHFFFAOYSA-N
XLogP2.06
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone
CID 114981503
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-(2-propan-2-ylpyrazol-3-yl)butanamide
CID 78772171
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylpyrazol-4-yl)ethanone
CID 114965179
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxypropan-1-one
CID 62789419
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 47005588
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpentan-1-one
CID 114873952
1-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one
CID 110368732
1-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-9-yl]propan-1-one
CID 58204805
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5-dimethylphenyl)ethanone
CID 62538671
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3,3-trifluoropropan-1-one
CID 43159876
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 4102149
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(dimethylamino)butan-1-one
CID 12538037

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone (CID 114981251) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone is CC(C)n1ncnc1CC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone?
The InChIKey is RPKJZUFOQAOZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-10(2)18-15(16-9-17-18)8-12(19)11-3-4-13-14(7-11)21-6-5-20-13/h3-4,7,9-10H,5-6,8H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone has a molecular weight of 287.32 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone is sourced from PubChem (CID 114981251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).