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

C4H3F3N4O2 — CID 69383913

IUPAC1-methyl-5-nitro-4-(trifluoromethyl)triazole
SMILESCn1nnc(C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C4H3F3N4O2/c1-10-3(11(12)13)2(8-9-10)4(5,6)7/h1H3
InChIKeyWWMYUYQIQDXTNA-UHFFFAOYSA-N
MW196.09 g/mol
LogP0.74
Rot. Bonds1

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

1-methyl-5-nitro-4-(trifluoromethyl)triazole (PubChem CID 69383913) has the molecular formula C4H3F3N4O2 and a molecular weight of 196.09 g/mol. Its IUPAC name is 1-methyl-5-nitro-4-(trifluoromethyl)triazole.

Molecular Properties

Compound Name1-methyl-5-nitro-4-(trifluoromethyl)triazole
PubChem CID69383913
Molecular FormulaC4H3F3N4O2
Molecular Weight196.09 g/mol
Exact Mass196.02
IUPAC Name1-methyl-5-nitro-4-(trifluoromethyl)triazole
SMILESCn1nnc(C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C4H3F3N4O2/c1-10-3(11(12)13)2(8-9-10)4(5,6)7/h1H3
InChIKeyWWMYUYQIQDXTNA-UHFFFAOYSA-N
XLogP0.74
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.09
LogP ≤ 50.74
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-methyl-5-nitro-4-(trifluoromethyl)triazole?
The IUPAC name of 1-methyl-5-nitro-4-(trifluoromethyl)triazole (CID 69383913) is 1-methyl-5-nitro-4-(trifluoromethyl)triazole.
What is the SMILES notation for 1-methyl-5-nitro-4-(trifluoromethyl)triazole?
The canonical SMILES for 1-methyl-5-nitro-4-(trifluoromethyl)triazole is Cn1nnc(C(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of 1-methyl-5-nitro-4-(trifluoromethyl)triazole?
The InChIKey is WWMYUYQIQDXTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3F3N4O2/c1-10-3(11(12)13)2(8-9-10)4(5,6)7/h1H3.
What are the key properties of 1-methyl-5-nitro-4-(trifluoromethyl)triazole?
1-methyl-5-nitro-4-(trifluoromethyl)triazole has a molecular weight of 196.09 g/mol, XLogP of 0.74, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-nitro-4-(trifluoromethyl)triazole is sourced from PubChem (CID 69383913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).