1-[2-(3-chloro-4-fluorophenoxy)ethyl]triazole-4-carbohydrazide

C11H11ClFN5O2 — CID 63576753

IUPAC1-[2-(3-chloro-4-fluorophenoxy)ethyl]triazole-4-carbohydrazide
SMILESNNC(=O)c1cn(CCOc2ccc(F)c(Cl)c2)nn1
InChIInChI=1S/C11H11ClFN5O2/c12-8-5-7(1-2-9(8)13)20-4-3-18-6-10(16-17-18)11(19)15-14/h1-2,5-6H,3-4,14H2,(H,15,19)
InChIKeyGBYKYBQXYOSMHA-UHFFFAOYSA-N
MW299.69 g/mol
LogP0.75
Rot. Bonds5

About 1-[2-(3-chloro-4-fluorophenoxy)ethyl]triazole-4-carbohydrazide

1-[2-(3-chloro-4-fluorophenoxy)ethyl]triazole-4-carbohydrazide (PubChem CID 63576753) has the molecular formula C11H11ClFN5O2 and a molecular weight of 299.69 g/mol. Its IUPAC name is 1-[2-(3-chloro-4-fluorophenoxy)ethyl]triazole-4-carbohydrazide.

Molecular Properties

Compound Name1-[2-(3-chloro-4-fluorophenoxy)ethyl]triazole-4-carbohydrazide
PubChem CID63576753
Molecular FormulaC11H11ClFN5O2
Molecular Weight299.69 g/mol
Exact Mass299.06
IUPAC Name1-[2-(3-chloro-4-fluorophenoxy)ethyl]triazole-4-carbohydrazide
SMILESNNC(=O)c1cn(CCOc2ccc(F)c(Cl)c2)nn1
InChIInChI=1S/C11H11ClFN5O2/c12-8-5-7(1-2-9(8)13)20-4-3-18-6-10(16-17-18)11(19)15-14/h1-2,5-6H,3-4,14H2,(H,15,19)
InChIKeyGBYKYBQXYOSMHA-UHFFFAOYSA-N
XLogP0.75
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.69
LogP ≤ 50.75
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-(4-bromo-3-fluorophenoxy)ethyl]triazole-4-carbohydrazide
CID 65202985
1-[2-(4-chloro-3-ethylphenoxy)ethyl]triazole-4-carbohydrazide
CID 63576428
1-[2-(2,4,6-trichlorophenoxy)ethyl]triazole-4-carbohydrazide
CID 63576124
1-[2-(2,4,5-trichlorophenoxy)ethyl]triazole-4-carbohydrazide
CID 63576197
1-[2-[(6-methyl-3-pyridinyl)oxy]ethyl]triazole-4-carbohydrazide
CID 55214193
1-[2-(2,4,6-tribromophenoxy)ethyl]triazole-4-carbohydrazide
CID 63576810
1-(2-methoxyethyl)triazole-4-carbohydrazide
CID 63587191
1-[2-(2-bromophenoxy)ethyl]triazole-4-carbohydrazide
CID 63574657
1-[2-(2-phenoxyethoxy)ethyl]triazole-4-carbohydrazide
CID 63574383
1-[2-[(2-chlorophenyl)methoxy]ethyl]triazole-4-carbohydrazide
CID 63586475
1-[2-(2-ethylphenoxy)ethyl]triazole-4-carbohydrazide
CID 63569793
1-[2-[(4-methoxyphenyl)methoxy]ethyl]triazole-4-carbohydrazide
CID 63575381

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chloro-4-fluorophenoxy)ethyl]triazole-4-carbohydrazide?
The IUPAC name of 1-[2-(3-chloro-4-fluorophenoxy)ethyl]triazole-4-carbohydrazide (CID 63576753) is 1-[2-(3-chloro-4-fluorophenoxy)ethyl]triazole-4-carbohydrazide.
What is the SMILES notation for 1-[2-(3-chloro-4-fluorophenoxy)ethyl]triazole-4-carbohydrazide?
The canonical SMILES for 1-[2-(3-chloro-4-fluorophenoxy)ethyl]triazole-4-carbohydrazide is NNC(=O)c1cn(CCOc2ccc(F)c(Cl)c2)nn1.
What is the InChIKey of 1-[2-(3-chloro-4-fluorophenoxy)ethyl]triazole-4-carbohydrazide?
The InChIKey is GBYKYBQXYOSMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFN5O2/c12-8-5-7(1-2-9(8)13)20-4-3-18-6-10(16-17-18)11(19)15-14/h1-2,5-6H,3-4,14H2,(H,15,19).
What are the key properties of 1-[2-(3-chloro-4-fluorophenoxy)ethyl]triazole-4-carbohydrazide?
1-[2-(3-chloro-4-fluorophenoxy)ethyl]triazole-4-carbohydrazide has a molecular weight of 299.69 g/mol, XLogP of 0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chloro-4-fluorophenoxy)ethyl]triazole-4-carbohydrazide is sourced from PubChem (CID 63576753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).