1-[2-(2-bromophenoxy)ethyl]triazole-4-carbohydrazide

C11H12BrN5O2 — CID 63574657

IUPAC1-[2-(2-bromophenoxy)ethyl]triazole-4-carbohydrazide
SMILESNNC(=O)c1cn(CCOc2ccccc2Br)nn1
InChIInChI=1S/C11H12BrN5O2/c12-8-3-1-2-4-10(8)19-6-5-17-7-9(15-16-17)11(18)14-13/h1-4,7H,5-6,13H2,(H,14,18)
InChIKeyANQJQRKCAREYIK-UHFFFAOYSA-N
MW326.15 g/mol
LogP0.72
Rot. Bonds5

About 1-[2-(2-bromophenoxy)ethyl]triazole-4-carbohydrazide

1-[2-(2-bromophenoxy)ethyl]triazole-4-carbohydrazide (PubChem CID 63574657) has the molecular formula C11H12BrN5O2 and a molecular weight of 326.15 g/mol. Its IUPAC name is 1-[2-(2-bromophenoxy)ethyl]triazole-4-carbohydrazide.

Molecular Properties

Compound Name1-[2-(2-bromophenoxy)ethyl]triazole-4-carbohydrazide
PubChem CID63574657
Molecular FormulaC11H12BrN5O2
Molecular Weight326.15 g/mol
Exact Mass325.02
IUPAC Name1-[2-(2-bromophenoxy)ethyl]triazole-4-carbohydrazide
SMILESNNC(=O)c1cn(CCOc2ccccc2Br)nn1
InChIInChI=1S/C11H12BrN5O2/c12-8-3-1-2-4-10(8)19-6-5-17-7-9(15-16-17)11(18)14-13/h1-4,7H,5-6,13H2,(H,14,18)
InChIKeyANQJQRKCAREYIK-UHFFFAOYSA-N
XLogP0.72
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 50.72
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-(hydroxymethyl)phenoxy]ethyl]triazole-4-carbohydrazide
CID 63679833
1-[2-(2-ethylphenoxy)ethyl]triazole-4-carbohydrazide
CID 63569793
1-[2-(2,4,5-trichlorophenoxy)ethyl]triazole-4-carbohydrazide
CID 63576197
1-[2-(2,4,6-tribromophenoxy)ethyl]triazole-4-carbohydrazide
CID 63576810
1-[2-(4-bromo-3-fluorophenoxy)ethyl]triazole-4-carbohydrazide
CID 65202985
1-(2-methoxyethyl)triazole-4-carbohydrazide
CID 63587191
1-[2-(2-phenoxyethoxy)ethyl]triazole-4-carbohydrazide
CID 63574383
1-[2-[(6-methyl-3-pyridinyl)oxy]ethyl]triazole-4-carbohydrazide
CID 55214193
1-[2-(2,4,6-trichlorophenoxy)ethyl]triazole-4-carbohydrazide
CID 63576124
1-[2-[(2-chlorophenyl)methoxy]ethyl]triazole-4-carbohydrazide
CID 63586475
1-[2-(3-chloro-4-fluorophenoxy)ethyl]triazole-4-carbohydrazide
CID 63576753
1-[2-(4-chloro-3-ethylphenoxy)ethyl]triazole-4-carbohydrazide
CID 63576428

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromophenoxy)ethyl]triazole-4-carbohydrazide?
The IUPAC name of 1-[2-(2-bromophenoxy)ethyl]triazole-4-carbohydrazide (CID 63574657) is 1-[2-(2-bromophenoxy)ethyl]triazole-4-carbohydrazide.
What is the SMILES notation for 1-[2-(2-bromophenoxy)ethyl]triazole-4-carbohydrazide?
The canonical SMILES for 1-[2-(2-bromophenoxy)ethyl]triazole-4-carbohydrazide is NNC(=O)c1cn(CCOc2ccccc2Br)nn1.
What is the InChIKey of 1-[2-(2-bromophenoxy)ethyl]triazole-4-carbohydrazide?
The InChIKey is ANQJQRKCAREYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN5O2/c12-8-3-1-2-4-10(8)19-6-5-17-7-9(15-16-17)11(18)14-13/h1-4,7H,5-6,13H2,(H,14,18).
What are the key properties of 1-[2-(2-bromophenoxy)ethyl]triazole-4-carbohydrazide?
1-[2-(2-bromophenoxy)ethyl]triazole-4-carbohydrazide has a molecular weight of 326.15 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromophenoxy)ethyl]triazole-4-carbohydrazide is sourced from PubChem (CID 63574657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).