4,5-dibromo-2-(3-methoxy-4-nitrophenyl)triazole

C9H6Br2N4O3 — CID 154676900

IUPAC4,5-dibromo-2-(3-methoxy-4-nitrophenyl)triazole
SMILESCOc1cc(-n2nc(Br)c(Br)n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H6Br2N4O3/c1-18-7-4-5(2-3-6(7)15(16)17)14-12-8(10)9(11)13-14/h2-4H,1H3
InChIKeyPSDSEOCFDOIUJP-UHFFFAOYSA-N
MW377.98 g/mol
LogP2.71
Rot. Bonds3

About 4,5-dibromo-2-(3-methoxy-4-nitrophenyl)triazole

4,5-dibromo-2-(3-methoxy-4-nitrophenyl)triazole (PubChem CID 154676900) has the molecular formula C9H6Br2N4O3 and a molecular weight of 377.98 g/mol. Its IUPAC name is 4,5-dibromo-2-(3-methoxy-4-nitrophenyl)triazole.

Molecular Properties

Compound Name4,5-dibromo-2-(3-methoxy-4-nitrophenyl)triazole
PubChem CID154676900
Molecular FormulaC9H6Br2N4O3
Molecular Weight377.98 g/mol
Exact Mass375.88
IUPAC Name4,5-dibromo-2-(3-methoxy-4-nitrophenyl)triazole
SMILESCOc1cc(-n2nc(Br)c(Br)n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H6Br2N4O3/c1-18-7-4-5(2-3-6(7)15(16)17)14-12-8(10)9(11)13-14/h2-4H,1H3
InChIKeyPSDSEOCFDOIUJP-UHFFFAOYSA-N
XLogP2.71
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.98
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4-bromo-1-(3-methoxy-4-nitrophenyl)pyrazole
CID 63677500
1-(3-methoxy-4-nitrophenyl)-1,2,4-triazole
CID 58748366
1-(3-methoxy-4-nitrophenyl)-2,5-dihydropyrrole
CID 175593834
1-(3-methoxy-4-nitrophenyl)-2-methylimidazole
CID 11424789
1-(3-methoxy-4-nitrophenyl)azetidin-3-amine
CID 65249752
1-(3-methoxy-4-nitrophenyl)-2-methylpiperazine
CID 63671862
1-(3-methoxy-4-nitrophenyl)pyrrolidin-2-one
CID 166609008
1-(3-methoxy-4-nitrophenyl)-N,N-dimethylazetidin-3-amine
CID 178015607
(2S,5R)-1-(3-methoxy-4-nitrophenyl)-2,5-dimethylpiperazine
CID 68593129
(3S)-1-(3-methoxy-4-nitrophenyl)pyrrolidin-3-ol
CID 71301761
3-(3-methoxy-4-nitrophenyl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 75374166
1-(3-methoxy-4-nitrophenyl)-4-(trifluoromethyl)piperidine
CID 154791771

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-2-(3-methoxy-4-nitrophenyl)triazole?
The IUPAC name of 4,5-dibromo-2-(3-methoxy-4-nitrophenyl)triazole (CID 154676900) is 4,5-dibromo-2-(3-methoxy-4-nitrophenyl)triazole.
What is the SMILES notation for 4,5-dibromo-2-(3-methoxy-4-nitrophenyl)triazole?
The canonical SMILES for 4,5-dibromo-2-(3-methoxy-4-nitrophenyl)triazole is COc1cc(-n2nc(Br)c(Br)n2)ccc1[N+](=O)[O-].
What is the InChIKey of 4,5-dibromo-2-(3-methoxy-4-nitrophenyl)triazole?
The InChIKey is PSDSEOCFDOIUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Br2N4O3/c1-18-7-4-5(2-3-6(7)15(16)17)14-12-8(10)9(11)13-14/h2-4H,1H3.
What are the key properties of 4,5-dibromo-2-(3-methoxy-4-nitrophenyl)triazole?
4,5-dibromo-2-(3-methoxy-4-nitrophenyl)triazole has a molecular weight of 377.98 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-2-(3-methoxy-4-nitrophenyl)triazole is sourced from PubChem (CID 154676900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).