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

C7H9F3N4O2 — CID 69382117

IUPAC1-butyl-4-nitro-5-(trifluoromethyl)triazole
SMILESCCCCn1nnc([N+](=O)[O-])c1C(F)(F)F
InChIInChI=1S/C7H9F3N4O2/c1-2-3-4-13-5(7(8,9)10)6(11-12-13)14(15)16/h2-4H2,1H3
InChIKeyNWXHVBWKHBDTQR-UHFFFAOYSA-N
MW238.17 g/mol
LogP2.01
Rot. Bonds4

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

1-butyl-4-nitro-5-(trifluoromethyl)triazole (PubChem CID 69382117) has the molecular formula C7H9F3N4O2 and a molecular weight of 238.17 g/mol. Its IUPAC name is 1-butyl-4-nitro-5-(trifluoromethyl)triazole.

Molecular Properties

Compound Name1-butyl-4-nitro-5-(trifluoromethyl)triazole
PubChem CID69382117
Molecular FormulaC7H9F3N4O2
Molecular Weight238.17 g/mol
Exact Mass238.07
IUPAC Name1-butyl-4-nitro-5-(trifluoromethyl)triazole
SMILESCCCCn1nnc([N+](=O)[O-])c1C(F)(F)F
InChIInChI=1S/C7H9F3N4O2/c1-2-3-4-13-5(7(8,9)10)6(11-12-13)14(15)16/h2-4H2,1H3
InChIKeyNWXHVBWKHBDTQR-UHFFFAOYSA-N
XLogP2.01
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.17
LogP ≤ 52.01
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-butyl-4-nitro-5-(trifluoromethyl)triazole?
The IUPAC name of 1-butyl-4-nitro-5-(trifluoromethyl)triazole (CID 69382117) is 1-butyl-4-nitro-5-(trifluoromethyl)triazole.
What is the SMILES notation for 1-butyl-4-nitro-5-(trifluoromethyl)triazole?
The canonical SMILES for 1-butyl-4-nitro-5-(trifluoromethyl)triazole is CCCCn1nnc([N+](=O)[O-])c1C(F)(F)F.
What is the InChIKey of 1-butyl-4-nitro-5-(trifluoromethyl)triazole?
The InChIKey is NWXHVBWKHBDTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N4O2/c1-2-3-4-13-5(7(8,9)10)6(11-12-13)14(15)16/h2-4H2,1H3.
What are the key properties of 1-butyl-4-nitro-5-(trifluoromethyl)triazole?
1-butyl-4-nitro-5-(trifluoromethyl)triazole has a molecular weight of 238.17 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-nitro-5-(trifluoromethyl)triazole is sourced from PubChem (CID 69382117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).