1-(2-fluoro-5-methoxy-4-nitrophenyl)-1,2,4-triazole

C9H7FN4O3 — CID 107260687

IUPAC1-(2-fluoro-5-methoxy-4-nitrophenyl)-1,2,4-triazole
SMILESCOc1cc(-n2cncn2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H7FN4O3/c1-17-9-3-7(13-5-11-4-12-13)6(10)2-8(9)14(15)16/h2-5H,1H3
InChIKeyLNXBNYZFQYEZBJ-UHFFFAOYSA-N
MW238.18 g/mol
LogP1.32
Rot. Bonds3

About 1-(2-fluoro-5-methoxy-4-nitrophenyl)-1,2,4-triazole

1-(2-fluoro-5-methoxy-4-nitrophenyl)-1,2,4-triazole (PubChem CID 107260687) has the molecular formula C9H7FN4O3 and a molecular weight of 238.18 g/mol. Its IUPAC name is 1-(2-fluoro-5-methoxy-4-nitrophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(2-fluoro-5-methoxy-4-nitrophenyl)-1,2,4-triazole
PubChem CID107260687
Molecular FormulaC9H7FN4O3
Molecular Weight238.18 g/mol
Exact Mass238.05
IUPAC Name1-(2-fluoro-5-methoxy-4-nitrophenyl)-1,2,4-triazole
SMILESCOc1cc(-n2cncn2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H7FN4O3/c1-17-9-3-7(13-5-11-4-12-13)6(10)2-8(9)14(15)16/h2-5H,1H3
InChIKeyLNXBNYZFQYEZBJ-UHFFFAOYSA-N
XLogP1.32
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.18
LogP ≤ 51.32
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-fluoro-5-methoxy-4-nitrophenyl)-1,2,4-triazole?
The IUPAC name of 1-(2-fluoro-5-methoxy-4-nitrophenyl)-1,2,4-triazole (CID 107260687) is 1-(2-fluoro-5-methoxy-4-nitrophenyl)-1,2,4-triazole.
What is the SMILES notation for 1-(2-fluoro-5-methoxy-4-nitrophenyl)-1,2,4-triazole?
The canonical SMILES for 1-(2-fluoro-5-methoxy-4-nitrophenyl)-1,2,4-triazole is COc1cc(-n2cncn2)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 1-(2-fluoro-5-methoxy-4-nitrophenyl)-1,2,4-triazole?
The InChIKey is LNXBNYZFQYEZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN4O3/c1-17-9-3-7(13-5-11-4-12-13)6(10)2-8(9)14(15)16/h2-5H,1H3.
What are the key properties of 1-(2-fluoro-5-methoxy-4-nitrophenyl)-1,2,4-triazole?
1-(2-fluoro-5-methoxy-4-nitrophenyl)-1,2,4-triazole has a molecular weight of 238.18 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-5-methoxy-4-nitrophenyl)-1,2,4-triazole is sourced from PubChem (CID 107260687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).