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

C10H8ClFN4O3 — CID 75496996

IUPAC1-[2-(2-chloro-4-fluorophenoxy)ethyl]-3-nitro-1,2,4-triazole
SMILESO=[N+]([O-])c1ncn(CCOc2ccc(F)cc2Cl)n1
InChIInChI=1S/C10H8ClFN4O3/c11-8-5-7(12)1-2-9(8)19-4-3-15-6-13-10(14-15)16(17)18/h1-2,5-6H,3-4H2
InChIKeyNHAQPSKPDCKDDV-UHFFFAOYSA-N
MW286.65 g/mol
LogP2.06
Rot. Bonds5

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

1-[2-(2-chloro-4-fluorophenoxy)ethyl]-3-nitro-1,2,4-triazole (PubChem CID 75496996) has the molecular formula C10H8ClFN4O3 and a molecular weight of 286.65 g/mol. Its IUPAC name is 1-[2-(2-chloro-4-fluorophenoxy)ethyl]-3-nitro-1,2,4-triazole.

Molecular Properties

Compound Name1-[2-(2-chloro-4-fluorophenoxy)ethyl]-3-nitro-1,2,4-triazole
PubChem CID75496996
Molecular FormulaC10H8ClFN4O3
Molecular Weight286.65 g/mol
Exact Mass286.03
IUPAC Name1-[2-(2-chloro-4-fluorophenoxy)ethyl]-3-nitro-1,2,4-triazole
SMILESO=[N+]([O-])c1ncn(CCOc2ccc(F)cc2Cl)n1
InChIInChI=1S/C10H8ClFN4O3/c11-8-5-7(12)1-2-9(8)19-4-3-15-6-13-10(14-15)16(17)18/h1-2,5-6H,3-4H2
InChIKeyNHAQPSKPDCKDDV-UHFFFAOYSA-N
XLogP2.06
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.65
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2-chloro-4-fluorophenoxy)ethyl]-3-nitro-1,2,4-triazole?
The IUPAC name of 1-[2-(2-chloro-4-fluorophenoxy)ethyl]-3-nitro-1,2,4-triazole (CID 75496996) is 1-[2-(2-chloro-4-fluorophenoxy)ethyl]-3-nitro-1,2,4-triazole.
What is the SMILES notation for 1-[2-(2-chloro-4-fluorophenoxy)ethyl]-3-nitro-1,2,4-triazole?
The canonical SMILES for 1-[2-(2-chloro-4-fluorophenoxy)ethyl]-3-nitro-1,2,4-triazole is O=[N+]([O-])c1ncn(CCOc2ccc(F)cc2Cl)n1.
What is the InChIKey of 1-[2-(2-chloro-4-fluorophenoxy)ethyl]-3-nitro-1,2,4-triazole?
The InChIKey is NHAQPSKPDCKDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClFN4O3/c11-8-5-7(12)1-2-9(8)19-4-3-15-6-13-10(14-15)16(17)18/h1-2,5-6H,3-4H2.
What are the key properties of 1-[2-(2-chloro-4-fluorophenoxy)ethyl]-3-nitro-1,2,4-triazole?
1-[2-(2-chloro-4-fluorophenoxy)ethyl]-3-nitro-1,2,4-triazole has a molecular weight of 286.65 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-4-fluorophenoxy)ethyl]-3-nitro-1,2,4-triazole is sourced from PubChem (CID 75496996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).