1-(2-fluoroethyl)-4-[(5-nitropyrazol-1-yl)methyl]triazole

C8H9FN6O2 — CID 71462086

IUPAC1-(2-fluoroethyl)-4-[(5-nitropyrazol-1-yl)methyl]triazole
SMILESO=[N+]([O-])c1ccnn1Cc1cn(CCF)nn1
InChIInChI=1S/C8H9FN6O2/c9-2-4-13-5-7(11-12-13)6-14-8(15(16)17)1-3-10-14/h1,3,5H,2,4,6H2
InChIKeyPARVTUSNRQUMRC-UHFFFAOYSA-N
MW240.20 g/mol
LogP0.40
Rot. Bonds5

About 1-(2-fluoroethyl)-4-[(5-nitropyrazol-1-yl)methyl]triazole

1-(2-fluoroethyl)-4-[(5-nitropyrazol-1-yl)methyl]triazole (PubChem CID 71462086) has the molecular formula C8H9FN6O2 and a molecular weight of 240.20 g/mol. Its IUPAC name is 1-(2-fluoroethyl)-4-[(5-nitropyrazol-1-yl)methyl]triazole.

Molecular Properties

Compound Name1-(2-fluoroethyl)-4-[(5-nitropyrazol-1-yl)methyl]triazole
PubChem CID71462086
Molecular FormulaC8H9FN6O2
Molecular Weight240.20 g/mol
Exact Mass240.08
IUPAC Name1-(2-fluoroethyl)-4-[(5-nitropyrazol-1-yl)methyl]triazole
SMILESO=[N+]([O-])c1ccnn1Cc1cn(CCF)nn1
InChIInChI=1S/C8H9FN6O2/c9-2-4-13-5-7(11-12-13)6-14-8(15(16)17)1-3-10-14/h1,3,5H,2,4,6H2
InChIKeyPARVTUSNRQUMRC-UHFFFAOYSA-N
XLogP0.40
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.20
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoroethyl)-4-[(5-nitropyrazol-1-yl)methyl]triazole?
The IUPAC name of 1-(2-fluoroethyl)-4-[(5-nitropyrazol-1-yl)methyl]triazole (CID 71462086) is 1-(2-fluoroethyl)-4-[(5-nitropyrazol-1-yl)methyl]triazole.
What is the SMILES notation for 1-(2-fluoroethyl)-4-[(5-nitropyrazol-1-yl)methyl]triazole?
The canonical SMILES for 1-(2-fluoroethyl)-4-[(5-nitropyrazol-1-yl)methyl]triazole is O=[N+]([O-])c1ccnn1Cc1cn(CCF)nn1.
What is the InChIKey of 1-(2-fluoroethyl)-4-[(5-nitropyrazol-1-yl)methyl]triazole?
The InChIKey is PARVTUSNRQUMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FN6O2/c9-2-4-13-5-7(11-12-13)6-14-8(15(16)17)1-3-10-14/h1,3,5H,2,4,6H2.
What are the key properties of 1-(2-fluoroethyl)-4-[(5-nitropyrazol-1-yl)methyl]triazole?
1-(2-fluoroethyl)-4-[(5-nitropyrazol-1-yl)methyl]triazole has a molecular weight of 240.20 g/mol, XLogP of 0.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoroethyl)-4-[(5-nitropyrazol-1-yl)methyl]triazole is sourced from PubChem (CID 71462086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).