1-[2-(N-ethyl-2-fluoroanilino)ethyl]triazole-4-carbohydrazide

C13H17FN6O — CID 63583992

IUPAC1-[2-(N-ethyl-2-fluoroanilino)ethyl]triazole-4-carbohydrazide
SMILESCCN(CCn1cc(C(=O)NN)nn1)c1ccccc1F
InChIInChI=1S/C13H17FN6O/c1-2-19(12-6-4-3-5-10(12)14)7-8-20-9-11(17-18-20)13(21)16-15/h3-6,9H,2,7-8,15H2,1H3,(H,16,21)
InChIKeyBLDACZMGQGHPLK-UHFFFAOYSA-N
MW292.32 g/mol
LogP0.55
Rot. Bonds6

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

1-[2-(N-ethyl-2-fluoroanilino)ethyl]triazole-4-carbohydrazide (PubChem CID 63583992) has the molecular formula C13H17FN6O and a molecular weight of 292.32 g/mol. Its IUPAC name is 1-[2-(N-ethyl-2-fluoroanilino)ethyl]triazole-4-carbohydrazide.

Molecular Properties

Compound Name1-[2-(N-ethyl-2-fluoroanilino)ethyl]triazole-4-carbohydrazide
PubChem CID63583992
Molecular FormulaC13H17FN6O
Molecular Weight292.32 g/mol
Exact Mass292.14
IUPAC Name1-[2-(N-ethyl-2-fluoroanilino)ethyl]triazole-4-carbohydrazide
SMILESCCN(CCn1cc(C(=O)NN)nn1)c1ccccc1F
InChIInChI=1S/C13H17FN6O/c1-2-19(12-6-4-3-5-10(12)14)7-8-20-9-11(17-18-20)13(21)16-15/h3-6,9H,2,7-8,15H2,1H3,(H,16,21)
InChIKeyBLDACZMGQGHPLK-UHFFFAOYSA-N
XLogP0.55
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 50.55
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(N-ethyl-2-fluoroanilino)ethyl]triazole-4-carbohydrazide?
The IUPAC name of 1-[2-(N-ethyl-2-fluoroanilino)ethyl]triazole-4-carbohydrazide (CID 63583992) is 1-[2-(N-ethyl-2-fluoroanilino)ethyl]triazole-4-carbohydrazide.
What is the SMILES notation for 1-[2-(N-ethyl-2-fluoroanilino)ethyl]triazole-4-carbohydrazide?
The canonical SMILES for 1-[2-(N-ethyl-2-fluoroanilino)ethyl]triazole-4-carbohydrazide is CCN(CCn1cc(C(=O)NN)nn1)c1ccccc1F.
What is the InChIKey of 1-[2-(N-ethyl-2-fluoroanilino)ethyl]triazole-4-carbohydrazide?
The InChIKey is BLDACZMGQGHPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN6O/c1-2-19(12-6-4-3-5-10(12)14)7-8-20-9-11(17-18-20)13(21)16-15/h3-6,9H,2,7-8,15H2,1H3,(H,16,21).
What are the key properties of 1-[2-(N-ethyl-2-fluoroanilino)ethyl]triazole-4-carbohydrazide?
1-[2-(N-ethyl-2-fluoroanilino)ethyl]triazole-4-carbohydrazide has a molecular weight of 292.32 g/mol, XLogP of 0.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(N-ethyl-2-fluoroanilino)ethyl]triazole-4-carbohydrazide is sourced from PubChem (CID 63583992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).