3-[1,2-difluoro-2-(3-nitrophenyl)propyl]-4-methyl-1,2,4-triazole

C12H12F2N4O2 — CID 139349595

IUPAC3-[1,2-difluoro-2-(3-nitrophenyl)propyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1C(F)C(C)(F)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H12F2N4O2/c1-12(14,10(13)11-16-15-7-17(11)2)8-4-3-5-9(6-8)18(19)20/h3-7,10H,1-2H3
InChIKeyGWBUQIGQENLDFY-UHFFFAOYSA-N
MW282.25 g/mol
LogP2.62
Rot. Bonds4

About 3-[1,2-difluoro-2-(3-nitrophenyl)propyl]-4-methyl-1,2,4-triazole

3-[1,2-difluoro-2-(3-nitrophenyl)propyl]-4-methyl-1,2,4-triazole (PubChem CID 139349595) has the molecular formula C12H12F2N4O2 and a molecular weight of 282.25 g/mol. Its IUPAC name is 3-[1,2-difluoro-2-(3-nitrophenyl)propyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[1,2-difluoro-2-(3-nitrophenyl)propyl]-4-methyl-1,2,4-triazole
PubChem CID139349595
Molecular FormulaC12H12F2N4O2
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name3-[1,2-difluoro-2-(3-nitrophenyl)propyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1C(F)C(C)(F)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H12F2N4O2/c1-12(14,10(13)11-16-15-7-17(11)2)8-4-3-5-9(6-8)18(19)20/h3-7,10H,1-2H3
InChIKeyGWBUQIGQENLDFY-UHFFFAOYSA-N
XLogP2.62
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 52.62
H-Bond Donors ≤ 50
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 3-[1,2-difluoro-2-(3-nitrophenyl)propyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[1,2-difluoro-2-(3-nitrophenyl)propyl]-4-methyl-1,2,4-triazole (CID 139349595) is 3-[1,2-difluoro-2-(3-nitrophenyl)propyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[1,2-difluoro-2-(3-nitrophenyl)propyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[1,2-difluoro-2-(3-nitrophenyl)propyl]-4-methyl-1,2,4-triazole is Cn1cnnc1C(F)C(C)(F)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-[1,2-difluoro-2-(3-nitrophenyl)propyl]-4-methyl-1,2,4-triazole?
The InChIKey is GWBUQIGQENLDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N4O2/c1-12(14,10(13)11-16-15-7-17(11)2)8-4-3-5-9(6-8)18(19)20/h3-7,10H,1-2H3.
What are the key properties of 3-[1,2-difluoro-2-(3-nitrophenyl)propyl]-4-methyl-1,2,4-triazole?
3-[1,2-difluoro-2-(3-nitrophenyl)propyl]-4-methyl-1,2,4-triazole has a molecular weight of 282.25 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,2-difluoro-2-(3-nitrophenyl)propyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 139349595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).