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

C15H11FN4O3 — CID 66487977

IUPAC3-(3-fluorophenyl)-5-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazole
SMILESCOc1ccc(-c2nc(-c3cccc(F)c3)n[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H11FN4O3/c1-23-13-6-5-10(8-12(13)20(21)22)15-17-14(18-19-15)9-3-2-4-11(16)7-9/h2-8H,1H3,(H,17,18,19)
InChIKeyJEJZLWKMRHNFAR-UHFFFAOYSA-N
MW314.28 g/mol
LogP3.19
Rot. Bonds4

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

3-(3-fluorophenyl)-5-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazole (PubChem CID 66487977) has the molecular formula C15H11FN4O3 and a molecular weight of 314.28 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-5-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-fluorophenyl)-5-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazole
PubChem CID66487977
Molecular FormulaC15H11FN4O3
Molecular Weight314.28 g/mol
Exact Mass314.08
IUPAC Name3-(3-fluorophenyl)-5-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazole
SMILESCOc1ccc(-c2nc(-c3cccc(F)c3)n[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H11FN4O3/c1-23-13-6-5-10(8-12(13)20(21)22)15-17-14(18-19-15)9-3-2-4-11(16)7-9/h2-8H,1H3,(H,17,18,19)
InChIKeyJEJZLWKMRHNFAR-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

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CID 43342246
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CID 71555604
CID 71555604
CID 799711
CID 799711
CID 90135671
CID 90135671
CID 45918037
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CID 59272740
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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-5-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazole?
The IUPAC name of 3-(3-fluorophenyl)-5-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazole (CID 66487977) is 3-(3-fluorophenyl)-5-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-(3-fluorophenyl)-5-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-(3-fluorophenyl)-5-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazole is COc1ccc(-c2nc(-c3cccc(F)c3)n[nH]2)cc1[N+](=O)[O-].
What is the InChIKey of 3-(3-fluorophenyl)-5-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazole?
The InChIKey is JEJZLWKMRHNFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN4O3/c1-23-13-6-5-10(8-12(13)20(21)22)15-17-14(18-19-15)9-3-2-4-11(16)7-9/h2-8H,1H3,(H,17,18,19).
What are the key properties of 3-(3-fluorophenyl)-5-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazole?
3-(3-fluorophenyl)-5-(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 3-(3-fluorophenyl)-5-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazole is sourced from PubChem (CID 66487977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).