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

C9H13F3N4O2 — CID 69385352

IUPAC1-hexyl-4-nitro-5-(trifluoromethyl)triazole
SMILESCCCCCCn1nnc([N+](=O)[O-])c1C(F)(F)F
InChIInChI=1S/C9H13F3N4O2/c1-2-3-4-5-6-15-7(9(10,11)12)8(13-14-15)16(17)18/h2-6H2,1H3
InChIKeyPWHMENYUSZODCE-UHFFFAOYSA-N
MW266.22 g/mol
LogP2.79
Rot. Bonds6

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

1-hexyl-4-nitro-5-(trifluoromethyl)triazole (PubChem CID 69385352) has the molecular formula C9H13F3N4O2 and a molecular weight of 266.22 g/mol. Its IUPAC name is 1-hexyl-4-nitro-5-(trifluoromethyl)triazole.

Molecular Properties

Compound Name1-hexyl-4-nitro-5-(trifluoromethyl)triazole
PubChem CID69385352
Molecular FormulaC9H13F3N4O2
Molecular Weight266.22 g/mol
Exact Mass266.10
IUPAC Name1-hexyl-4-nitro-5-(trifluoromethyl)triazole
SMILESCCCCCCn1nnc([N+](=O)[O-])c1C(F)(F)F
InChIInChI=1S/C9H13F3N4O2/c1-2-3-4-5-6-15-7(9(10,11)12)8(13-14-15)16(17)18/h2-6H2,1H3
InChIKeyPWHMENYUSZODCE-UHFFFAOYSA-N
XLogP2.79
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.22
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-hexyl-4-nitro-5-(trifluoromethyl)triazole?
The IUPAC name of 1-hexyl-4-nitro-5-(trifluoromethyl)triazole (CID 69385352) is 1-hexyl-4-nitro-5-(trifluoromethyl)triazole.
What is the SMILES notation for 1-hexyl-4-nitro-5-(trifluoromethyl)triazole?
The canonical SMILES for 1-hexyl-4-nitro-5-(trifluoromethyl)triazole is CCCCCCn1nnc([N+](=O)[O-])c1C(F)(F)F.
What is the InChIKey of 1-hexyl-4-nitro-5-(trifluoromethyl)triazole?
The InChIKey is PWHMENYUSZODCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O2/c1-2-3-4-5-6-15-7(9(10,11)12)8(13-14-15)16(17)18/h2-6H2,1H3.
What are the key properties of 1-hexyl-4-nitro-5-(trifluoromethyl)triazole?
1-hexyl-4-nitro-5-(trifluoromethyl)triazole has a molecular weight of 266.22 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-4-nitro-5-(trifluoromethyl)triazole is sourced from PubChem (CID 69385352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).