5-(1,3-benzodioxol-5-yloxy)-1-methyl-3-nitro-1,2,4-triazole

C10H8N4O5 — CID 5299575

IUPAC5-(1,3-benzodioxol-5-yloxy)-1-methyl-3-nitro-1,2,4-triazole
SMILESCn1nc([N+](=O)[O-])nc1Oc1ccc2c(c1)OCO2
InChIInChI=1S/C10H8N4O5/c1-13-10(11-9(12-13)14(15)16)19-6-2-3-7-8(4-6)18-5-17-7/h2-4H,5H2,1H3
InChIKeyJPFYJENBZNJCOY-UHFFFAOYSA-N
MW264.20 g/mol
LogP1.24
Rot. Bonds3

About 5-(1,3-benzodioxol-5-yloxy)-1-methyl-3-nitro-1,2,4-triazole

5-(1,3-benzodioxol-5-yloxy)-1-methyl-3-nitro-1,2,4-triazole (PubChem CID 5299575) has the molecular formula C10H8N4O5 and a molecular weight of 264.20 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yloxy)-1-methyl-3-nitro-1,2,4-triazole.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yloxy)-1-methyl-3-nitro-1,2,4-triazole
PubChem CID5299575
Molecular FormulaC10H8N4O5
Molecular Weight264.20 g/mol
Exact Mass264.05
IUPAC Name5-(1,3-benzodioxol-5-yloxy)-1-methyl-3-nitro-1,2,4-triazole
SMILESCn1nc([N+](=O)[O-])nc1Oc1ccc2c(c1)OCO2
InChIInChI=1S/C10H8N4O5/c1-13-10(11-9(12-13)14(15)16)19-6-2-3-7-8(4-6)18-5-17-7/h2-4H,5H2,1H3
InChIKeyJPFYJENBZNJCOY-UHFFFAOYSA-N
XLogP1.24
TPSA101.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.20
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[5-(1,3-benzodioxol-5-yloxy)-3-nitro-1,2,4-triazol-1-yl]-1-morpholin-4-ylethanone
CID 5301082
[4-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)oxy]phenyl]-phenylmethanone
CID 5297849
[3-(1,3-benzodioxol-5-yloxy)-2-nitrophenyl]hydrazine
CID 80909958
2-(1,3-benzodioxol-5-yloxy)-5-nitrobenzaldehyde
CID 28888032
6-(1,3-benzodioxol-5-yloxy)-N,2-dimethylpyrimidin-4-amine
CID 80882204
1-(1,3-benzodioxol-5-yl)-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)ethanone
CID 103098830
3-(1,3-benzodioxol-5-yl)-5-(1-methyl-5-nitropyrazol-3-yl)-1,2,4-oxadiazole
CID 17052747
6-(1,3-benzodioxol-5-yloxy)-2-methylpyridine-3-carbaldehyde
CID 86611552
2-(1,3-benzodioxol-5-yloxy)-3,5,6-trichloropyridine
CID 113222181
4-(1,3-benzodioxol-5-yloxy)-1H-pyridazin-6-one
CID 103241265
methyl 6-(1,3-benzodioxol-5-yloxy)-2-fluoropyridine-3-carboxylate
CID 18629122
5-(4-ethylphenoxy)-1,3-benzodioxole
CID 142013581

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yloxy)-1-methyl-3-nitro-1,2,4-triazole?
The IUPAC name of 5-(1,3-benzodioxol-5-yloxy)-1-methyl-3-nitro-1,2,4-triazole (CID 5299575) is 5-(1,3-benzodioxol-5-yloxy)-1-methyl-3-nitro-1,2,4-triazole.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yloxy)-1-methyl-3-nitro-1,2,4-triazole?
The canonical SMILES for 5-(1,3-benzodioxol-5-yloxy)-1-methyl-3-nitro-1,2,4-triazole is Cn1nc([N+](=O)[O-])nc1Oc1ccc2c(c1)OCO2.
What is the InChIKey of 5-(1,3-benzodioxol-5-yloxy)-1-methyl-3-nitro-1,2,4-triazole?
The InChIKey is JPFYJENBZNJCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O5/c1-13-10(11-9(12-13)14(15)16)19-6-2-3-7-8(4-6)18-5-17-7/h2-4H,5H2,1H3.
What are the key properties of 5-(1,3-benzodioxol-5-yloxy)-1-methyl-3-nitro-1,2,4-triazole?
5-(1,3-benzodioxol-5-yloxy)-1-methyl-3-nitro-1,2,4-triazole has a molecular weight of 264.20 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yloxy)-1-methyl-3-nitro-1,2,4-triazole is sourced from PubChem (CID 5299575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).