5-(4-fluorophenyl)-3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazole

C15H11FN4O3 — CID 66488022

IUPAC5-(4-fluorophenyl)-3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazole
SMILESCOc1ccc(-c2n[nH]c(-c3ccc(F)cc3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H11FN4O3/c1-23-13-7-4-10(8-12(13)20(21)22)15-17-14(18-19-15)9-2-5-11(16)6-3-9/h2-8H,1H3,(H,17,18,19)
InChIKeyLJORGGXPMJPEFP-UHFFFAOYSA-N
MW314.28 g/mol
LogP3.19
Rot. Bonds4

About 5-(4-fluorophenyl)-3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazole

5-(4-fluorophenyl)-3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazole (PubChem CID 66488022) has the molecular formula C15H11FN4O3 and a molecular weight of 314.28 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(4-fluorophenyl)-3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazole
PubChem CID66488022
Molecular FormulaC15H11FN4O3
Molecular Weight314.28 g/mol
Exact Mass314.08
IUPAC Name5-(4-fluorophenyl)-3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazole
SMILESCOc1ccc(-c2n[nH]c(-c3ccc(F)cc3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H11FN4O3/c1-23-13-7-4-10(8-12(13)20(21)22)15-17-14(18-19-15)9-2-5-11(16)6-3-9/h2-8H,1H3,(H,17,18,19)
InChIKeyLJORGGXPMJPEFP-UHFFFAOYSA-N
XLogP3.19
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.28
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

4-(3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl)-2-methylpyridine
CID 22032889
4-[5-(4-Methoxy-phenyl)-1H-[1,2,4]triazol-3-ylazo]-phenol
CID 2839885
5-(3-Methoxy-phenyl)-3-(3-nitro-benzyl)-1H-[1,2,4]triazole
CID 44379908
4-(3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl)pyridine
CID 46882218
3-(4-Methoxy-3-nitro-benzylsulfanyl)-5-methyl-4H-[1,2,4]triazole
CID 799682
2-[[5-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43342246
2-[[5-[4-(3-methylphenoxy)-3-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 71555604
3-ethyl-5-[(4-methoxy-3-nitrobenzyl)sulfanyl]-4H-1,2,4-triazole
CID 799711
5-(2-Methoxy-3-nitrophenyl)-1H-1,2,4-triazole
CID 90135671
1-[4-(4-Fluoroanilino)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]ethanone
CID 45918037
3-(3-Nitro-phenyl)-5-(3-trifluoromethoxy-phenyl)-4H-[1,2,4]-triazole
CID 59272740
5-[4-(3-fluoro-5-nitrophenoxy)phenyl]-N-(3-methylphenyl)-1H-1,2,4-triazol-3-amine
CID 89567940

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazole?
The IUPAC name of 5-(4-fluorophenyl)-3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazole (CID 66488022) is 5-(4-fluorophenyl)-3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(4-fluorophenyl)-3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-(4-fluorophenyl)-3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazole is COc1ccc(-c2n[nH]c(-c3ccc(F)cc3)n2)cc1[N+](=O)[O-].
What is the InChIKey of 5-(4-fluorophenyl)-3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazole?
The InChIKey is LJORGGXPMJPEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN4O3/c1-23-13-7-4-10(8-12(13)20(21)22)15-17-14(18-19-15)9-2-5-11(16)6-3-9/h2-8H,1H3,(H,17,18,19).
What are the key properties of 5-(4-fluorophenyl)-3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazole?
5-(4-fluorophenyl)-3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazole has a molecular weight of 314.28 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazole is sourced from PubChem (CID 66488022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).