1-(2-fluoro-6-methoxy-4-nitrophenyl)-3-methyl-1,2,4-triazole

C10H9FN4O3 — CID 66860896

IUPAC1-(2-fluoro-6-methoxy-4-nitrophenyl)-3-methyl-1,2,4-triazole
SMILESCOc1cc([N+](=O)[O-])cc(F)c1-n1cnc(C)n1
InChIInChI=1S/C10H9FN4O3/c1-6-12-5-14(13-6)10-8(11)3-7(15(16)17)4-9(10)18-2/h3-5H,1-2H3
InChIKeyJVKGJKKZKGOVHD-UHFFFAOYSA-N
MW252.21 g/mol
LogP1.63
Rot. Bonds3

About 1-(2-fluoro-6-methoxy-4-nitrophenyl)-3-methyl-1,2,4-triazole

1-(2-fluoro-6-methoxy-4-nitrophenyl)-3-methyl-1,2,4-triazole (PubChem CID 66860896) has the molecular formula C10H9FN4O3 and a molecular weight of 252.21 g/mol. Its IUPAC name is 1-(2-fluoro-6-methoxy-4-nitrophenyl)-3-methyl-1,2,4-triazole.

Molecular Properties

Compound Name1-(2-fluoro-6-methoxy-4-nitrophenyl)-3-methyl-1,2,4-triazole
PubChem CID66860896
Molecular FormulaC10H9FN4O3
Molecular Weight252.21 g/mol
Exact Mass252.07
IUPAC Name1-(2-fluoro-6-methoxy-4-nitrophenyl)-3-methyl-1,2,4-triazole
SMILESCOc1cc([N+](=O)[O-])cc(F)c1-n1cnc(C)n1
InChIInChI=1S/C10H9FN4O3/c1-6-12-5-14(13-6)10-8(11)3-7(15(16)17)4-9(10)18-2/h3-5H,1-2H3
InChIKeyJVKGJKKZKGOVHD-UHFFFAOYSA-N
XLogP1.63
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.21
LogP ≤ 51.63
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-6-methoxy-4-nitrophenyl)-3-methyl-1,2,4-triazole?
The IUPAC name of 1-(2-fluoro-6-methoxy-4-nitrophenyl)-3-methyl-1,2,4-triazole (CID 66860896) is 1-(2-fluoro-6-methoxy-4-nitrophenyl)-3-methyl-1,2,4-triazole.
What is the SMILES notation for 1-(2-fluoro-6-methoxy-4-nitrophenyl)-3-methyl-1,2,4-triazole?
The canonical SMILES for 1-(2-fluoro-6-methoxy-4-nitrophenyl)-3-methyl-1,2,4-triazole is COc1cc([N+](=O)[O-])cc(F)c1-n1cnc(C)n1.
What is the InChIKey of 1-(2-fluoro-6-methoxy-4-nitrophenyl)-3-methyl-1,2,4-triazole?
The InChIKey is JVKGJKKZKGOVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN4O3/c1-6-12-5-14(13-6)10-8(11)3-7(15(16)17)4-9(10)18-2/h3-5H,1-2H3.
What are the key properties of 1-(2-fluoro-6-methoxy-4-nitrophenyl)-3-methyl-1,2,4-triazole?
1-(2-fluoro-6-methoxy-4-nitrophenyl)-3-methyl-1,2,4-triazole has a molecular weight of 252.21 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-6-methoxy-4-nitrophenyl)-3-methyl-1,2,4-triazole is sourced from PubChem (CID 66860896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).