3-[1-(4H-1,3-benzodioxine-6-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one

C16H18N4O4 — CID 166239972

IUPAC3-[1-(4H-1,3-benzodioxine-6-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=C(c1ccc2c(c1)COCO2)N1CCC(c2n[nH]c(=O)[nH]2)CC1
InChIInChI=1S/C16H18N4O4/c21-15(11-1-2-13-12(7-11)8-23-9-24-13)20-5-3-10(4-6-20)14-17-16(22)19-18-14/h1-2,7,10H,3-6,8-9H2,(H2,17,18,19,22)
InChIKeyXOQIMNASPVEALA-UHFFFAOYSA-N
MW330.34 g/mol
LogP0.98
Rot. Bonds2

About 3-[1-(4H-1,3-benzodioxine-6-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one

3-[1-(4H-1,3-benzodioxine-6-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 166239972) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is 3-[1-(4H-1,3-benzodioxine-6-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-(4H-1,3-benzodioxine-6-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID166239972
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name3-[1-(4H-1,3-benzodioxine-6-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=C(c1ccc2c(c1)COCO2)N1CCC(c2n[nH]c(=O)[nH]2)CC1
InChIInChI=1S/C16H18N4O4/c21-15(11-1-2-13-12(7-11)8-23-9-24-13)20-5-3-10(4-6-20)14-17-16(22)19-18-14/h1-2,7,10H,3-6,8-9H2,(H2,17,18,19,22)
InChIKeyXOQIMNASPVEALA-UHFFFAOYSA-N
XLogP0.98
TPSA100.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[1-(4H-1,3-benzodioxine-6-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one with MolForge

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Related Compounds

3-[1-(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 167748283
4-[4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-3H-1,3-thiazol-2-one
CID 166239971
3-[1-(1,3-dioxolane-2-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 154851376
4H-1,3-benzodioxin-6-yl-(3-morpholin-4-ylsulfonylpiperidin-1-yl)methanone
CID 75473926
3-[1-(2-ethylpyrazole-3-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 138002521
8-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-1,3-dimethyl-7H-purine-2,6-dione
CID 91948378
1,3-benzodioxol-5-yl-[4-(4-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 16670110
1,3-benzodioxol-5-yl-[(3R)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 124961819
3-[1-(4-chloro-1-methylpyrrole-2-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136539667
3,4-dihydro-2H-chromen-6-yl-(4-hydroxypiperidin-1-yl)methanone
CID 82485167
2,3-dihydro-1-benzofuran-5-yl-[4-(dimethylamino)piperidin-1-yl]methanone
CID 86985261
3-[1-(4-phenyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 138002526

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4H-1,3-benzodioxine-6-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-(4H-1,3-benzodioxine-6-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one (CID 166239972) is 3-[1-(4H-1,3-benzodioxine-6-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-(4H-1,3-benzodioxine-6-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-(4H-1,3-benzodioxine-6-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one is O=C(c1ccc2c(c1)COCO2)N1CCC(c2n[nH]c(=O)[nH]2)CC1.
What is the InChIKey of 3-[1-(4H-1,3-benzodioxine-6-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is XOQIMNASPVEALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4/c21-15(11-1-2-13-12(7-11)8-23-9-24-13)20-5-3-10(4-6-20)14-17-16(22)19-18-14/h1-2,7,10H,3-6,8-9H2,(H2,17,18,19,22).
What are the key properties of 3-[1-(4H-1,3-benzodioxine-6-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[1-(4H-1,3-benzodioxine-6-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 330.34 g/mol, XLogP of 0.98, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4H-1,3-benzodioxine-6-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 166239972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).