3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-1,2,4-triazin-4-ium-6-one chloride

C10H10ClN3O3 — CID 110187246

IUPAC3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-1,2,4-triazin-4-ium-6-one chloride
SMILESO=C1C[NH2+]C(c2ccc3c(c2)OCO3)=NN1.[Cl-]
InChIInChI=1S/C10H9N3O3.ClH/c14-9-4-11-10(13-12-9)6-1-2-7-8(3-6)16-5-15-7;/h1-3H,4-5H2,(H,11,13)(H,12,14);1H
InChIKeyVXSOPBMJLQXXIT-UHFFFAOYSA-N
MW255.66 g/mol
LogP-4.23
Rot. Bonds1

About 3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-1,2,4-triazin-4-ium-6-one chloride

3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-1,2,4-triazin-4-ium-6-one chloride (PubChem CID 110187246) has the molecular formula C10H10ClN3O3 and a molecular weight of 255.66 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-1,2,4-triazin-4-ium-6-one chloride.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-1,2,4-triazin-4-ium-6-one chloride
PubChem CID110187246
Molecular FormulaC10H10ClN3O3
Molecular Weight255.66 g/mol
Exact Mass255.04
IUPAC Name3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-1,2,4-triazin-4-ium-6-one chloride
SMILESO=C1C[NH2+]C(c2ccc3c(c2)OCO3)=NN1.[Cl-]
InChIInChI=1S/C10H9N3O3.ClH/c14-9-4-11-10(13-12-9)6-1-2-7-8(3-6)16-5-15-7;/h1-3H,4-5H2,(H,11,13)(H,12,14);1H
InChIKeyVXSOPBMJLQXXIT-UHFFFAOYSA-N
XLogP-4.23
TPSA76.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.66
LogP ≤ 5-4.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-1,2,4-triazin-4-ium-6-one chloride with MolForge

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Related Compounds

4-(1,3-benzodioxol-5-yl)pyridine-2-carboxylic acid
CID 53223206
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3-(1,3-benzodioxol-5-yl)-4-(4-methylphenyl)-2H-furan-5-one
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6-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1H-pyrimidin-4-one
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5-(4-chlorophenyl)-7,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one
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5-(1,3-benzodioxol-5-yl)-2,3-dihydro-1H-1,2,4-triazole;molecular hydrogen
CID 143271210
5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-amine
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2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carbaldehyde
CID 61282299
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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-1,2,4-triazin-4-ium-6-one chloride?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-1,2,4-triazin-4-ium-6-one chloride (CID 110187246) is 3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-1,2,4-triazin-4-ium-6-one chloride.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-1,2,4-triazin-4-ium-6-one chloride?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-1,2,4-triazin-4-ium-6-one chloride is O=C1C[NH2+]C(c2ccc3c(c2)OCO3)=NN1.[Cl-].
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-1,2,4-triazin-4-ium-6-one chloride?
The InChIKey is VXSOPBMJLQXXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O3.ClH/c14-9-4-11-10(13-12-9)6-1-2-7-8(3-6)16-5-15-7;/h1-3H,4-5H2,(H,11,13)(H,12,14);1H.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-1,2,4-triazin-4-ium-6-one chloride?
3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-1,2,4-triazin-4-ium-6-one chloride has a molecular weight of 255.66 g/mol, XLogP of -4.23, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-1,2,4-triazin-4-ium-6-one chloride is sourced from PubChem (CID 110187246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).