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

C9H13F4N3 — CID 69382026

IUPAC4-fluoro-1-hexyl-5-(trifluoromethyl)triazole
SMILESCCCCCCn1nnc(F)c1C(F)(F)F
InChIInChI=1S/C9H13F4N3/c1-2-3-4-5-6-16-7(9(11,12)13)8(10)14-15-16/h2-6H2,1H3
InChIKeyJGDLCEXLCRQPKR-UHFFFAOYSA-N
MW239.22 g/mol
LogP3.02
Rot. Bonds5

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

4-fluoro-1-hexyl-5-(trifluoromethyl)triazole (PubChem CID 69382026) has the molecular formula C9H13F4N3 and a molecular weight of 239.22 g/mol. Its IUPAC name is 4-fluoro-1-hexyl-5-(trifluoromethyl)triazole.

Molecular Properties

Compound Name4-fluoro-1-hexyl-5-(trifluoromethyl)triazole
PubChem CID69382026
Molecular FormulaC9H13F4N3
Molecular Weight239.22 g/mol
Exact Mass239.10
IUPAC Name4-fluoro-1-hexyl-5-(trifluoromethyl)triazole
SMILESCCCCCCn1nnc(F)c1C(F)(F)F
InChIInChI=1S/C9H13F4N3/c1-2-3-4-5-6-16-7(9(11,12)13)8(10)14-15-16/h2-6H2,1H3
InChIKeyJGDLCEXLCRQPKR-UHFFFAOYSA-N
XLogP3.02
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.22
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Ethyl-5-fluoro-4-(trifluoromethyl)triazole
CID 69381685
1-Butyl-4-fluoro-5-(trifluoromethyl)triazole
CID 69381703
1-Hexyl-5-methyl-4-(trifluoromethyl)triazole
CID 69382456
4-Fluoro-1-propyl-5-(trifluoromethyl)triazole
CID 69382881
4-Fluoro-1-hexyl-5-(trichloromethyl)triazole
CID 69383095
5-Fluoro-3-hexyltriazole-4-carbonitrile
CID 69383160
5-Chloro-1-hexyl-4-(trifluoromethyl)triazole
CID 69383782
1-Butyl-5-fluoro-4-methyltriazole
CID 69383949
1-Butyl-4-methyl-5-(trifluoromethyl)triazole
CID 69384044
5-Fluoro-1-hexyltriazole-4-carbonitrile
CID 69384435
5-Fluoro-1-propyl-4-(trifluoromethyl)triazole
CID 69384662
4-Fluoro-1-hexyl-5-methyltriazole
CID 69384718

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-hexyl-5-(trifluoromethyl)triazole?
The IUPAC name of 4-fluoro-1-hexyl-5-(trifluoromethyl)triazole (CID 69382026) is 4-fluoro-1-hexyl-5-(trifluoromethyl)triazole.
What is the SMILES notation for 4-fluoro-1-hexyl-5-(trifluoromethyl)triazole?
The canonical SMILES for 4-fluoro-1-hexyl-5-(trifluoromethyl)triazole is CCCCCCn1nnc(F)c1C(F)(F)F.
What is the InChIKey of 4-fluoro-1-hexyl-5-(trifluoromethyl)triazole?
The InChIKey is JGDLCEXLCRQPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F4N3/c1-2-3-4-5-6-16-7(9(11,12)13)8(10)14-15-16/h2-6H2,1H3.
What are the key properties of 4-fluoro-1-hexyl-5-(trifluoromethyl)triazole?
4-fluoro-1-hexyl-5-(trifluoromethyl)triazole has a molecular weight of 239.22 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-hexyl-5-(trifluoromethyl)triazole is sourced from PubChem (CID 69382026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).