1-ethyl-5-nitro-4-(trifluoromethyl)triazole

C5H5F3N4O2 — CID 69384658

IUPAC1-ethyl-5-nitro-4-(trifluoromethyl)triazole
SMILESCCn1nnc(C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C5H5F3N4O2/c1-2-11-4(12(13)14)3(9-10-11)5(6,7)8/h2H2,1H3
InChIKeyGCIRGIDWCUEBLK-UHFFFAOYSA-N
MW210.11 g/mol
LogP1.23
Rot. Bonds2

About 1-ethyl-5-nitro-4-(trifluoromethyl)triazole

1-ethyl-5-nitro-4-(trifluoromethyl)triazole (PubChem CID 69384658) has the molecular formula C5H5F3N4O2 and a molecular weight of 210.11 g/mol. Its IUPAC name is 1-ethyl-5-nitro-4-(trifluoromethyl)triazole.

Molecular Properties

Compound Name1-ethyl-5-nitro-4-(trifluoromethyl)triazole
PubChem CID69384658
Molecular FormulaC5H5F3N4O2
Molecular Weight210.11 g/mol
Exact Mass210.04
IUPAC Name1-ethyl-5-nitro-4-(trifluoromethyl)triazole
SMILESCCn1nnc(C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C5H5F3N4O2/c1-2-11-4(12(13)14)3(9-10-11)5(6,7)8/h2H2,1H3
InChIKeyGCIRGIDWCUEBLK-UHFFFAOYSA-N
XLogP1.23
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.11
LogP ≤ 51.23
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 1-ethyl-5-nitro-4-(trifluoromethyl)triazole?
The IUPAC name of 1-ethyl-5-nitro-4-(trifluoromethyl)triazole (CID 69384658) is 1-ethyl-5-nitro-4-(trifluoromethyl)triazole.
What is the SMILES notation for 1-ethyl-5-nitro-4-(trifluoromethyl)triazole?
The canonical SMILES for 1-ethyl-5-nitro-4-(trifluoromethyl)triazole is CCn1nnc(C(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of 1-ethyl-5-nitro-4-(trifluoromethyl)triazole?
The InChIKey is GCIRGIDWCUEBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3N4O2/c1-2-11-4(12(13)14)3(9-10-11)5(6,7)8/h2H2,1H3.
What are the key properties of 1-ethyl-5-nitro-4-(trifluoromethyl)triazole?
1-ethyl-5-nitro-4-(trifluoromethyl)triazole has a molecular weight of 210.11 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-nitro-4-(trifluoromethyl)triazole is sourced from PubChem (CID 69384658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).