5-bromo-1-[2-(1,3-dioxan-2-yl)ethyl]-3-nitro-1,2,4-triazole

C8H11BrN4O4 — CID 103098791

IUPAC5-bromo-1-[2-(1,3-dioxan-2-yl)ethyl]-3-nitro-1,2,4-triazole
SMILESO=[N+]([O-])c1nc(Br)n(CCC2OCCCO2)n1
InChIInChI=1S/C8H11BrN4O4/c9-7-10-8(13(14)15)11-12(7)3-2-6-16-4-1-5-17-6/h6H,1-5H2
InChIKeyGDQHEUTWMVWSMO-UHFFFAOYSA-N
MW307.10 g/mol
LogP1.10
Rot. Bonds4

About 5-bromo-1-[2-(1,3-dioxan-2-yl)ethyl]-3-nitro-1,2,4-triazole

5-bromo-1-[2-(1,3-dioxan-2-yl)ethyl]-3-nitro-1,2,4-triazole (PubChem CID 103098791) has the molecular formula C8H11BrN4O4 and a molecular weight of 307.10 g/mol. Its IUPAC name is 5-bromo-1-[2-(1,3-dioxan-2-yl)ethyl]-3-nitro-1,2,4-triazole.

Molecular Properties

Compound Name5-bromo-1-[2-(1,3-dioxan-2-yl)ethyl]-3-nitro-1,2,4-triazole
PubChem CID103098791
Molecular FormulaC8H11BrN4O4
Molecular Weight307.10 g/mol
Exact Mass306.00
IUPAC Name5-bromo-1-[2-(1,3-dioxan-2-yl)ethyl]-3-nitro-1,2,4-triazole
SMILESO=[N+]([O-])c1nc(Br)n(CCC2OCCCO2)n1
InChIInChI=1S/C8H11BrN4O4/c9-7-10-8(13(14)15)11-12(7)3-2-6-16-4-1-5-17-6/h6H,1-5H2
InChIKeyGDQHEUTWMVWSMO-UHFFFAOYSA-N
XLogP1.10
TPSA92.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.10
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

5-bromo-1-(chloromethyl)-3-nitro-1,2,4-triazole
CID 12574278
1-[2-(1,3-dioxan-2-yl)ethyl]-4-methyl-3-nitropyrazole
CID 66473338
5-bromo-3-nitro-1-[[(2S)-pyrrolidin-2-yl]methyl]-1,2,4-triazole
CID 103098775
4-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(4-bromophenyl)butan-1-one
CID 103098804
1-(5-bromo-3-nitro-1,2,4-triazol-1-yl)propan-2-amine
CID 103098782
1-(1,3-benzodioxol-5-yl)-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)ethanone
CID 103098830
2-[2-(1,3-dioxan-2-yl)ethyl]-6-methylpyridazin-3-one
CID 66474746
3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-2-methylpropane-1-thiol
CID 103099316
3-[2-(1,3-dioxan-2-yl)ethyl]pyrimidin-4-one
CID 66472540
3,5-dinitro-1-(2-nitroethyl)-1,2,4-triazole
CID 12649238
2-[2-(1,3-dioxan-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 66474949
5-bromo-1-[2-(bromomethyl)-3,3-dimethylbutyl]-3-nitro-1,2,4-triazole
CID 103098393

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[2-(1,3-dioxan-2-yl)ethyl]-3-nitro-1,2,4-triazole?
The IUPAC name of 5-bromo-1-[2-(1,3-dioxan-2-yl)ethyl]-3-nitro-1,2,4-triazole (CID 103098791) is 5-bromo-1-[2-(1,3-dioxan-2-yl)ethyl]-3-nitro-1,2,4-triazole.
What is the SMILES notation for 5-bromo-1-[2-(1,3-dioxan-2-yl)ethyl]-3-nitro-1,2,4-triazole?
The canonical SMILES for 5-bromo-1-[2-(1,3-dioxan-2-yl)ethyl]-3-nitro-1,2,4-triazole is O=[N+]([O-])c1nc(Br)n(CCC2OCCCO2)n1.
What is the InChIKey of 5-bromo-1-[2-(1,3-dioxan-2-yl)ethyl]-3-nitro-1,2,4-triazole?
The InChIKey is GDQHEUTWMVWSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN4O4/c9-7-10-8(13(14)15)11-12(7)3-2-6-16-4-1-5-17-6/h6H,1-5H2.
What are the key properties of 5-bromo-1-[2-(1,3-dioxan-2-yl)ethyl]-3-nitro-1,2,4-triazole?
5-bromo-1-[2-(1,3-dioxan-2-yl)ethyl]-3-nitro-1,2,4-triazole has a molecular weight of 307.10 g/mol, XLogP of 1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[2-(1,3-dioxan-2-yl)ethyl]-3-nitro-1,2,4-triazole is sourced from PubChem (CID 103098791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).