4-tert-butyl-3-fluoro-2-hexyl-3H-1,2,4-triazole

C12H24FN3 — CID 69382359

IUPAC4-tert-butyl-3-fluoro-2-hexyl-3H-1,2,4-triazole
SMILESCCCCCCN1N=CN(C(C)(C)C)C1F
InChIInChI=1S/C12H24FN3/c1-5-6-7-8-9-16-11(13)15(10-14-16)12(2,3)4/h10-11H,5-9H2,1-4H3
InChIKeyGQAUHUHAYFSKBW-UHFFFAOYSA-N
MW229.34 g/mol
LogP3.18
Rot. Bonds5

About 4-tert-butyl-3-fluoro-2-hexyl-3H-1,2,4-triazole

4-tert-butyl-3-fluoro-2-hexyl-3H-1,2,4-triazole (PubChem CID 69382359) has the molecular formula C12H24FN3 and a molecular weight of 229.34 g/mol. Its IUPAC name is 4-tert-butyl-3-fluoro-2-hexyl-3H-1,2,4-triazole.

Molecular Properties

Compound Name4-tert-butyl-3-fluoro-2-hexyl-3H-1,2,4-triazole
PubChem CID69382359
Molecular FormulaC12H24FN3
Molecular Weight229.34 g/mol
Exact Mass229.20
IUPAC Name4-tert-butyl-3-fluoro-2-hexyl-3H-1,2,4-triazole
SMILESCCCCCCN1N=CN(C(C)(C)C)C1F
InChIInChI=1S/C12H24FN3/c1-5-6-7-8-9-16-11(13)15(10-14-16)12(2,3)4/h10-11H,5-9H2,1-4H3
InChIKeyGQAUHUHAYFSKBW-UHFFFAOYSA-N
XLogP3.18
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.34
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-fluoro-2-hexyl-3H-1,2,4-triazole?
The IUPAC name of 4-tert-butyl-3-fluoro-2-hexyl-3H-1,2,4-triazole (CID 69382359) is 4-tert-butyl-3-fluoro-2-hexyl-3H-1,2,4-triazole.
What is the SMILES notation for 4-tert-butyl-3-fluoro-2-hexyl-3H-1,2,4-triazole?
The canonical SMILES for 4-tert-butyl-3-fluoro-2-hexyl-3H-1,2,4-triazole is CCCCCCN1N=CN(C(C)(C)C)C1F.
What is the InChIKey of 4-tert-butyl-3-fluoro-2-hexyl-3H-1,2,4-triazole?
The InChIKey is GQAUHUHAYFSKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24FN3/c1-5-6-7-8-9-16-11(13)15(10-14-16)12(2,3)4/h10-11H,5-9H2,1-4H3.
What are the key properties of 4-tert-butyl-3-fluoro-2-hexyl-3H-1,2,4-triazole?
4-tert-butyl-3-fluoro-2-hexyl-3H-1,2,4-triazole has a molecular weight of 229.34 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-fluoro-2-hexyl-3H-1,2,4-triazole is sourced from PubChem (CID 69382359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).