2-butyl-3-fluoro-4-nitro-3H-1,2,4-triazole

C6H11FN4O2 — CID 69383622

IUPAC2-butyl-3-fluoro-4-nitro-3H-1,2,4-triazole
SMILESCCCCN1N=CN([N+](=O)[O-])C1F
InChIInChI=1S/C6H11FN4O2/c1-2-3-4-9-6(7)10(5-8-9)11(12)13/h5-6H,2-4H2,1H3
InChIKeyPLIMWPRVCSYIFV-UHFFFAOYSA-N
MW190.18 g/mol
LogP0.79
Rot. Bonds4

About 2-butyl-3-fluoro-4-nitro-3H-1,2,4-triazole

2-butyl-3-fluoro-4-nitro-3H-1,2,4-triazole (PubChem CID 69383622) has the molecular formula C6H11FN4O2 and a molecular weight of 190.18 g/mol. Its IUPAC name is 2-butyl-3-fluoro-4-nitro-3H-1,2,4-triazole.

Molecular Properties

Compound Name2-butyl-3-fluoro-4-nitro-3H-1,2,4-triazole
PubChem CID69383622
Molecular FormulaC6H11FN4O2
Molecular Weight190.18 g/mol
Exact Mass190.09
IUPAC Name2-butyl-3-fluoro-4-nitro-3H-1,2,4-triazole
SMILESCCCCN1N=CN([N+](=O)[O-])C1F
InChIInChI=1S/C6H11FN4O2/c1-2-3-4-9-6(7)10(5-8-9)11(12)13/h5-6H,2-4H2,1H3
InChIKeyPLIMWPRVCSYIFV-UHFFFAOYSA-N
XLogP0.79
TPSA61.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.18
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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 2-butyl-3-fluoro-4-nitro-3H-1,2,4-triazole?
The IUPAC name of 2-butyl-3-fluoro-4-nitro-3H-1,2,4-triazole (CID 69383622) is 2-butyl-3-fluoro-4-nitro-3H-1,2,4-triazole.
What is the SMILES notation for 2-butyl-3-fluoro-4-nitro-3H-1,2,4-triazole?
The canonical SMILES for 2-butyl-3-fluoro-4-nitro-3H-1,2,4-triazole is CCCCN1N=CN([N+](=O)[O-])C1F.
What is the InChIKey of 2-butyl-3-fluoro-4-nitro-3H-1,2,4-triazole?
The InChIKey is PLIMWPRVCSYIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11FN4O2/c1-2-3-4-9-6(7)10(5-8-9)11(12)13/h5-6H,2-4H2,1H3.
What are the key properties of 2-butyl-3-fluoro-4-nitro-3H-1,2,4-triazole?
2-butyl-3-fluoro-4-nitro-3H-1,2,4-triazole has a molecular weight of 190.18 g/mol, XLogP of 0.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-fluoro-4-nitro-3H-1,2,4-triazole is sourced from PubChem (CID 69383622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).