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

C13H13N3O3 — CID 107062740

IUPAC1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(1-methyltriazol-4-yl)ethanone
SMILESCn1cc(CC(=O)c2cccc3c2OCCO3)nn1
InChIInChI=1S/C13H13N3O3/c1-16-8-9(14-15-16)7-11(17)10-3-2-4-12-13(10)19-6-5-18-12/h2-4,8H,5-7H2,1H3
InChIKeyINDJZIYMBKEONY-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.01
Rot. Bonds3

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

1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(1-methyltriazol-4-yl)ethanone (PubChem CID 107062740) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(1-methyltriazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(1-methyltriazol-4-yl)ethanone
PubChem CID107062740
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(1-methyltriazol-4-yl)ethanone
SMILESCn1cc(CC(=O)c2cccc3c2OCCO3)nn1
InChIInChI=1S/C13H13N3O3/c1-16-8-9(14-15-16)7-11(17)10-3-2-4-12-13(10)19-6-5-18-12/h2-4,8H,5-7H2,1H3
InChIKeyINDJZIYMBKEONY-UHFFFAOYSA-N
XLogP1.01
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103023819
1-(3-chloro-2-methylphenyl)-2-(1-methyltriazol-4-yl)ethanone
CID 107101924
2,3-dihydro-1,4-benzodioxin-5-yl-(1-methylpyrazol-4-yl)methanone
CID 105082292
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-thiophen-2-ylethanone
CID 61056888
2-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanone
CID 61078419
2-(1-methyltriazol-4-yl)-1-phenylethanone
CID 107046867
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone
CID 105120682
2-(3,5-difluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanone
CID 105412185
1-(1,3-dimethylpyrazol-4-yl)-2-(1-methyltriazol-4-yl)ethanone
CID 107063008
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(2-methylphenyl)butane-1,4-dione
CID 90363736
2-(5-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanone
CID 105088823
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione
CID 90363742

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(1-methyltriazol-4-yl)ethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(1-methyltriazol-4-yl)ethanone (CID 107062740) is 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(1-methyltriazol-4-yl)ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(1-methyltriazol-4-yl)ethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(1-methyltriazol-4-yl)ethanone is Cn1cc(CC(=O)c2cccc3c2OCCO3)nn1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(1-methyltriazol-4-yl)ethanone?
The InChIKey is INDJZIYMBKEONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-16-8-9(14-15-16)7-11(17)10-3-2-4-12-13(10)19-6-5-18-12/h2-4,8H,5-7H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(1-methyltriazol-4-yl)ethanone?
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(1-methyltriazol-4-yl)ethanone has a molecular weight of 259.26 g/mol, XLogP of 1.01, 3 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-5-yl)-2-(1-methyltriazol-4-yl)ethanone is sourced from PubChem (CID 107062740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).