[5-nitro-4-(trifluoromethyl)triazol-1-yl]-(triazol-1-yl)methanone

C6H2F3N7O3 — CID 91106239

IUPAC[5-nitro-4-(trifluoromethyl)triazol-1-yl]-(triazol-1-yl)methanone
SMILESO=C(n1ccnn1)n1nnc(C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C6H2F3N7O3/c7-6(8,9)3-4(16(18)19)15(13-11-3)5(17)14-2-1-10-12-14/h1-2H
InChIKeyJMTXJNPLVMNXOK-UHFFFAOYSA-N
MW277.12 g/mol
LogP0.31
Rot. Bonds1

About [5-nitro-4-(trifluoromethyl)triazol-1-yl]-(triazol-1-yl)methanone

[5-nitro-4-(trifluoromethyl)triazol-1-yl]-(triazol-1-yl)methanone (PubChem CID 91106239) has the molecular formula C6H2F3N7O3 and a molecular weight of 277.12 g/mol. Its IUPAC name is [5-nitro-4-(trifluoromethyl)triazol-1-yl]-(triazol-1-yl)methanone.

Molecular Properties

Compound Name[5-nitro-4-(trifluoromethyl)triazol-1-yl]-(triazol-1-yl)methanone
PubChem CID91106239
Molecular FormulaC6H2F3N7O3
Molecular Weight277.12 g/mol
Exact Mass277.02
IUPAC Name[5-nitro-4-(trifluoromethyl)triazol-1-yl]-(triazol-1-yl)methanone
SMILESO=C(n1ccnn1)n1nnc(C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C6H2F3N7O3/c7-6(8,9)3-4(16(18)19)15(13-11-3)5(17)14-2-1-10-12-14/h1-2H
InChIKeyJMTXJNPLVMNXOK-UHFFFAOYSA-N
XLogP0.31
TPSA121.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.12
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-nitro-4-(trifluoromethyl)triazol-1-yl]-(triazol-1-yl)methanone?
The IUPAC name of [5-nitro-4-(trifluoromethyl)triazol-1-yl]-(triazol-1-yl)methanone (CID 91106239) is [5-nitro-4-(trifluoromethyl)triazol-1-yl]-(triazol-1-yl)methanone.
What is the SMILES notation for [5-nitro-4-(trifluoromethyl)triazol-1-yl]-(triazol-1-yl)methanone?
The canonical SMILES for [5-nitro-4-(trifluoromethyl)triazol-1-yl]-(triazol-1-yl)methanone is O=C(n1ccnn1)n1nnc(C(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of [5-nitro-4-(trifluoromethyl)triazol-1-yl]-(triazol-1-yl)methanone?
The InChIKey is JMTXJNPLVMNXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2F3N7O3/c7-6(8,9)3-4(16(18)19)15(13-11-3)5(17)14-2-1-10-12-14/h1-2H.
What are the key properties of [5-nitro-4-(trifluoromethyl)triazol-1-yl]-(triazol-1-yl)methanone?
[5-nitro-4-(trifluoromethyl)triazol-1-yl]-(triazol-1-yl)methanone has a molecular weight of 277.12 g/mol, XLogP of 0.31, 1 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-nitro-4-(trifluoromethyl)triazol-1-yl]-(triazol-1-yl)methanone is sourced from PubChem (CID 91106239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).