4-[5-fluoro-2-(3-nitrophenyl)phenyl]-5-methyl-2H-triazole

C15H11FN4O2 — CID 172579046

IUPAC4-[5-fluoro-2-(3-nitrophenyl)phenyl]-5-methyl-2H-triazole
SMILESCc1n[nH]nc1-c1cc(F)ccc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H11FN4O2/c1-9-15(18-19-17-9)14-8-11(16)5-6-13(14)10-3-2-4-12(7-10)20(21)22/h2-8H,1H3,(H,17,18,19)
InChIKeyIDTJVOUBJNJDDA-UHFFFAOYSA-N
MW298.28 g/mol
LogP3.49
Rot. Bonds3

About 4-[5-fluoro-2-(3-nitrophenyl)phenyl]-5-methyl-2H-triazole

4-[5-fluoro-2-(3-nitrophenyl)phenyl]-5-methyl-2H-triazole (PubChem CID 172579046) has the molecular formula C15H11FN4O2 and a molecular weight of 298.28 g/mol. Its IUPAC name is 4-[5-fluoro-2-(3-nitrophenyl)phenyl]-5-methyl-2H-triazole.

Molecular Properties

Compound Name4-[5-fluoro-2-(3-nitrophenyl)phenyl]-5-methyl-2H-triazole
PubChem CID172579046
Molecular FormulaC15H11FN4O2
Molecular Weight298.28 g/mol
Exact Mass298.09
IUPAC Name4-[5-fluoro-2-(3-nitrophenyl)phenyl]-5-methyl-2H-triazole
SMILESCc1n[nH]nc1-c1cc(F)ccc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H11FN4O2/c1-9-15(18-19-17-9)14-8-11(16)5-6-13(14)10-3-2-4-12(7-10)20(21)22/h2-8H,1H3,(H,17,18,19)
InChIKeyIDTJVOUBJNJDDA-UHFFFAOYSA-N
XLogP3.49
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.28
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-[5-fluoro-2-(3-nitrophenyl)phenyl]-5-methyl-2H-triazole?
The IUPAC name of 4-[5-fluoro-2-(3-nitrophenyl)phenyl]-5-methyl-2H-triazole (CID 172579046) is 4-[5-fluoro-2-(3-nitrophenyl)phenyl]-5-methyl-2H-triazole.
What is the SMILES notation for 4-[5-fluoro-2-(3-nitrophenyl)phenyl]-5-methyl-2H-triazole?
The canonical SMILES for 4-[5-fluoro-2-(3-nitrophenyl)phenyl]-5-methyl-2H-triazole is Cc1n[nH]nc1-c1cc(F)ccc1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-[5-fluoro-2-(3-nitrophenyl)phenyl]-5-methyl-2H-triazole?
The InChIKey is IDTJVOUBJNJDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN4O2/c1-9-15(18-19-17-9)14-8-11(16)5-6-13(14)10-3-2-4-12(7-10)20(21)22/h2-8H,1H3,(H,17,18,19).
What are the key properties of 4-[5-fluoro-2-(3-nitrophenyl)phenyl]-5-methyl-2H-triazole?
4-[5-fluoro-2-(3-nitrophenyl)phenyl]-5-methyl-2H-triazole has a molecular weight of 298.28 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-fluoro-2-(3-nitrophenyl)phenyl]-5-methyl-2H-triazole is sourced from PubChem (CID 172579046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).