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

C9H7FN4O3 — CID 154663009

IUPAC5-(5-fluoro-2-methoxy-3-nitrophenyl)-1H-1,2,4-triazole
SMILESCOc1c(-c2ncn[nH]2)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H7FN4O3/c1-17-8-6(9-11-4-12-13-9)2-5(10)3-7(8)14(15)16/h2-4H,1H3,(H,11,12,13)
InChIKeyNGQCBRMSFKCDAV-UHFFFAOYSA-N
MW238.18 g/mol
LogP1.53
Rot. Bonds3

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

5-(5-fluoro-2-methoxy-3-nitrophenyl)-1H-1,2,4-triazole (PubChem CID 154663009) has the molecular formula C9H7FN4O3 and a molecular weight of 238.18 g/mol. Its IUPAC name is 5-(5-fluoro-2-methoxy-3-nitrophenyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(5-fluoro-2-methoxy-3-nitrophenyl)-1H-1,2,4-triazole
PubChem CID154663009
Molecular FormulaC9H7FN4O3
Molecular Weight238.18 g/mol
Exact Mass238.05
IUPAC Name5-(5-fluoro-2-methoxy-3-nitrophenyl)-1H-1,2,4-triazole
SMILESCOc1c(-c2ncn[nH]2)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H7FN4O3/c1-17-8-6(9-11-4-12-13-9)2-5(10)3-7(8)14(15)16/h2-4H,1H3,(H,11,12,13)
InChIKeyNGQCBRMSFKCDAV-UHFFFAOYSA-N
XLogP1.53
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.18
LogP ≤ 51.53
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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Frequently Asked Questions

What is the IUPAC name of 5-(5-fluoro-2-methoxy-3-nitrophenyl)-1H-1,2,4-triazole?
The IUPAC name of 5-(5-fluoro-2-methoxy-3-nitrophenyl)-1H-1,2,4-triazole (CID 154663009) is 5-(5-fluoro-2-methoxy-3-nitrophenyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(5-fluoro-2-methoxy-3-nitrophenyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-(5-fluoro-2-methoxy-3-nitrophenyl)-1H-1,2,4-triazole is COc1c(-c2ncn[nH]2)cc(F)cc1[N+](=O)[O-].
What is the InChIKey of 5-(5-fluoro-2-methoxy-3-nitrophenyl)-1H-1,2,4-triazole?
The InChIKey is NGQCBRMSFKCDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN4O3/c1-17-8-6(9-11-4-12-13-9)2-5(10)3-7(8)14(15)16/h2-4H,1H3,(H,11,12,13).
What are the key properties of 5-(5-fluoro-2-methoxy-3-nitrophenyl)-1H-1,2,4-triazole?
5-(5-fluoro-2-methoxy-3-nitrophenyl)-1H-1,2,4-triazole has a molecular weight of 238.18 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-fluoro-2-methoxy-3-nitrophenyl)-1H-1,2,4-triazole is sourced from PubChem (CID 154663009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).