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

C6H7F3N4O2 — CID 69387517

IUPAC4-nitro-1-propyl-5-(trifluoromethyl)triazole
SMILESCCCn1nnc([N+](=O)[O-])c1C(F)(F)F
InChIInChI=1S/C6H7F3N4O2/c1-2-3-12-4(6(7,8)9)5(10-11-12)13(14)15/h2-3H2,1H3
InChIKeyCRHDYYXEUZNVJO-UHFFFAOYSA-N
MW224.14 g/mol
LogP1.62
Rot. Bonds3

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

4-nitro-1-propyl-5-(trifluoromethyl)triazole (PubChem CID 69387517) has the molecular formula C6H7F3N4O2 and a molecular weight of 224.14 g/mol. Its IUPAC name is 4-nitro-1-propyl-5-(trifluoromethyl)triazole.

Molecular Properties

Compound Name4-nitro-1-propyl-5-(trifluoromethyl)triazole
PubChem CID69387517
Molecular FormulaC6H7F3N4O2
Molecular Weight224.14 g/mol
Exact Mass224.05
IUPAC Name4-nitro-1-propyl-5-(trifluoromethyl)triazole
SMILESCCCn1nnc([N+](=O)[O-])c1C(F)(F)F
InChIInChI=1S/C6H7F3N4O2/c1-2-3-12-4(6(7,8)9)5(10-11-12)13(14)15/h2-3H2,1H3
InChIKeyCRHDYYXEUZNVJO-UHFFFAOYSA-N
XLogP1.62
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.14
LogP ≤ 51.62
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 4-nitro-1-propyl-5-(trifluoromethyl)triazole?
The IUPAC name of 4-nitro-1-propyl-5-(trifluoromethyl)triazole (CID 69387517) is 4-nitro-1-propyl-5-(trifluoromethyl)triazole.
What is the SMILES notation for 4-nitro-1-propyl-5-(trifluoromethyl)triazole?
The canonical SMILES for 4-nitro-1-propyl-5-(trifluoromethyl)triazole is CCCn1nnc([N+](=O)[O-])c1C(F)(F)F.
What is the InChIKey of 4-nitro-1-propyl-5-(trifluoromethyl)triazole?
The InChIKey is CRHDYYXEUZNVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3N4O2/c1-2-3-12-4(6(7,8)9)5(10-11-12)13(14)15/h2-3H2,1H3.
What are the key properties of 4-nitro-1-propyl-5-(trifluoromethyl)triazole?
4-nitro-1-propyl-5-(trifluoromethyl)triazole has a molecular weight of 224.14 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-propyl-5-(trifluoromethyl)triazole is sourced from PubChem (CID 69387517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).