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

C3H2FN5O4 — CID 174797658

IUPAC5-(dinitromethyl)-3-fluoro-1H-1,2,4-triazole
SMILESO=[N+]([O-])C(c1nc(F)n[nH]1)[N+](=O)[O-]
InChIInChI=1S/C3H2FN5O4/c4-3-5-1(6-7-3)2(8(10)11)9(12)13/h2H,(H,5,6,7)
InChIKeyLRYPDDQNXQAYBP-UHFFFAOYSA-N
MW191.08 g/mol
LogP-0.50
Rot. Bonds3

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

5-(dinitromethyl)-3-fluoro-1H-1,2,4-triazole (PubChem CID 174797658) has the molecular formula C3H2FN5O4 and a molecular weight of 191.08 g/mol. Its IUPAC name is 5-(dinitromethyl)-3-fluoro-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(dinitromethyl)-3-fluoro-1H-1,2,4-triazole
PubChem CID174797658
Molecular FormulaC3H2FN5O4
Molecular Weight191.08 g/mol
Exact Mass191.01
IUPAC Name5-(dinitromethyl)-3-fluoro-1H-1,2,4-triazole
SMILESO=[N+]([O-])C(c1nc(F)n[nH]1)[N+](=O)[O-]
InChIInChI=1S/C3H2FN5O4/c4-3-5-1(6-7-3)2(8(10)11)9(12)13/h2H,(H,5,6,7)
InChIKeyLRYPDDQNXQAYBP-UHFFFAOYSA-N
XLogP-0.50
TPSA127.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.08
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-(dinitromethyl)-3-fluoro-1H-1,2,4-triazole?
The IUPAC name of 5-(dinitromethyl)-3-fluoro-1H-1,2,4-triazole (CID 174797658) is 5-(dinitromethyl)-3-fluoro-1H-1,2,4-triazole.
What is the SMILES notation for 5-(dinitromethyl)-3-fluoro-1H-1,2,4-triazole?
The canonical SMILES for 5-(dinitromethyl)-3-fluoro-1H-1,2,4-triazole is O=[N+]([O-])C(c1nc(F)n[nH]1)[N+](=O)[O-].
What is the InChIKey of 5-(dinitromethyl)-3-fluoro-1H-1,2,4-triazole?
The InChIKey is LRYPDDQNXQAYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2FN5O4/c4-3-5-1(6-7-3)2(8(10)11)9(12)13/h2H,(H,5,6,7).
What are the key properties of 5-(dinitromethyl)-3-fluoro-1H-1,2,4-triazole?
5-(dinitromethyl)-3-fluoro-1H-1,2,4-triazole has a molecular weight of 191.08 g/mol, XLogP of -0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dinitromethyl)-3-fluoro-1H-1,2,4-triazole is sourced from PubChem (CID 174797658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).