1-[2-(2,4,6-tribromophenoxy)ethyl]triazole-4-carbohydrazide

C11H10Br3N5O2 — CID 63576810

IUPAC1-[2-(2,4,6-tribromophenoxy)ethyl]triazole-4-carbohydrazide
SMILESNNC(=O)c1cn(CCOc2c(Br)cc(Br)cc2Br)nn1
InChIInChI=1S/C11H10Br3N5O2/c12-6-3-7(13)10(8(14)4-6)21-2-1-19-5-9(17-18-19)11(20)16-15/h3-5H,1-2,15H2,(H,16,20)
InChIKeyKIKFYLHTMBQUTP-UHFFFAOYSA-N
MW483.95 g/mol
LogP2.25
Rot. Bonds5

About 1-[2-(2,4,6-tribromophenoxy)ethyl]triazole-4-carbohydrazide

1-[2-(2,4,6-tribromophenoxy)ethyl]triazole-4-carbohydrazide (PubChem CID 63576810) has the molecular formula C11H10Br3N5O2 and a molecular weight of 483.95 g/mol. Its IUPAC name is 1-[2-(2,4,6-tribromophenoxy)ethyl]triazole-4-carbohydrazide.

Molecular Properties

Compound Name1-[2-(2,4,6-tribromophenoxy)ethyl]triazole-4-carbohydrazide
PubChem CID63576810
Molecular FormulaC11H10Br3N5O2
Molecular Weight483.95 g/mol
Exact Mass480.84
IUPAC Name1-[2-(2,4,6-tribromophenoxy)ethyl]triazole-4-carbohydrazide
SMILESNNC(=O)c1cn(CCOc2c(Br)cc(Br)cc2Br)nn1
InChIInChI=1S/C11H10Br3N5O2/c12-6-3-7(13)10(8(14)4-6)21-2-1-19-5-9(17-18-19)11(20)16-15/h3-5H,1-2,15H2,(H,16,20)
InChIKeyKIKFYLHTMBQUTP-UHFFFAOYSA-N
XLogP2.25
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.95
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2,4,6-trichlorophenoxy)ethyl]triazole-4-carbohydrazide
CID 63576124
1-[2-(2-bromophenoxy)ethyl]triazole-4-carbohydrazide
CID 63574657
1-[2-(4-bromo-3-fluorophenoxy)ethyl]triazole-4-carbohydrazide
CID 65202985
1-[2-(2,4,5-trichlorophenoxy)ethyl]triazole-4-carbohydrazide
CID 63576197
1-(2-methoxyethyl)triazole-4-carbohydrazide
CID 63587191
1-[2-(3-chloro-4-fluorophenoxy)ethyl]triazole-4-carbohydrazide
CID 63576753
1-[2-(4-chloro-3-ethylphenoxy)ethyl]triazole-4-carbohydrazide
CID 63576428
1-(2-prop-2-enoxyethyl)triazole-4-carbohydrazide
CID 63575951
1-[2-(2-ethylphenoxy)ethyl]triazole-4-carbohydrazide
CID 63569793
1-[2-[(6-methyl-3-pyridinyl)oxy]ethyl]triazole-4-carbohydrazide
CID 55214193
1-[2-[2-(hydroxymethyl)phenoxy]ethyl]triazole-4-carbohydrazide
CID 63679833
1-[2-(4-methylpentan-2-yloxy)ethyl]triazole-4-carbohydrazide
CID 63574398

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4,6-tribromophenoxy)ethyl]triazole-4-carbohydrazide?
The IUPAC name of 1-[2-(2,4,6-tribromophenoxy)ethyl]triazole-4-carbohydrazide (CID 63576810) is 1-[2-(2,4,6-tribromophenoxy)ethyl]triazole-4-carbohydrazide.
What is the SMILES notation for 1-[2-(2,4,6-tribromophenoxy)ethyl]triazole-4-carbohydrazide?
The canonical SMILES for 1-[2-(2,4,6-tribromophenoxy)ethyl]triazole-4-carbohydrazide is NNC(=O)c1cn(CCOc2c(Br)cc(Br)cc2Br)nn1.
What is the InChIKey of 1-[2-(2,4,6-tribromophenoxy)ethyl]triazole-4-carbohydrazide?
The InChIKey is KIKFYLHTMBQUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Br3N5O2/c12-6-3-7(13)10(8(14)4-6)21-2-1-19-5-9(17-18-19)11(20)16-15/h3-5H,1-2,15H2,(H,16,20).
What are the key properties of 1-[2-(2,4,6-tribromophenoxy)ethyl]triazole-4-carbohydrazide?
1-[2-(2,4,6-tribromophenoxy)ethyl]triazole-4-carbohydrazide has a molecular weight of 483.95 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4,6-tribromophenoxy)ethyl]triazole-4-carbohydrazide is sourced from PubChem (CID 63576810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).