5-fluoro-1-hexyl-4-methyltriazole

C9H16FN3 — CID 69387798

IUPAC5-fluoro-1-hexyl-4-methyltriazole
SMILESCCCCCCn1nnc(C)c1F
InChIInChI=1S/C9H16FN3/c1-3-4-5-6-7-13-9(10)8(2)11-12-13/h3-7H2,1-2H3
InChIKeyBCBLSCAFIYPRQQ-UHFFFAOYSA-N
MW185.25 g/mol
LogP2.31
Rot. Bonds5

About 5-fluoro-1-hexyl-4-methyltriazole

5-fluoro-1-hexyl-4-methyltriazole (PubChem CID 69387798) has the molecular formula C9H16FN3 and a molecular weight of 185.25 g/mol. Its IUPAC name is 5-fluoro-1-hexyl-4-methyltriazole.

Molecular Properties

Compound Name5-fluoro-1-hexyl-4-methyltriazole
PubChem CID69387798
Molecular FormulaC9H16FN3
Molecular Weight185.25 g/mol
Exact Mass185.13
IUPAC Name5-fluoro-1-hexyl-4-methyltriazole
SMILESCCCCCCn1nnc(C)c1F
InChIInChI=1S/C9H16FN3/c1-3-4-5-6-7-13-9(10)8(2)11-12-13/h3-7H2,1-2H3
InChIKeyBCBLSCAFIYPRQQ-UHFFFAOYSA-N
XLogP2.31
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 52.31
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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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-hexyl-4-methyltriazole?
The IUPAC name of 5-fluoro-1-hexyl-4-methyltriazole (CID 69387798) is 5-fluoro-1-hexyl-4-methyltriazole.
What is the SMILES notation for 5-fluoro-1-hexyl-4-methyltriazole?
The canonical SMILES for 5-fluoro-1-hexyl-4-methyltriazole is CCCCCCn1nnc(C)c1F.
What is the InChIKey of 5-fluoro-1-hexyl-4-methyltriazole?
The InChIKey is BCBLSCAFIYPRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FN3/c1-3-4-5-6-7-13-9(10)8(2)11-12-13/h3-7H2,1-2H3.
What are the key properties of 5-fluoro-1-hexyl-4-methyltriazole?
5-fluoro-1-hexyl-4-methyltriazole has a molecular weight of 185.25 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-hexyl-4-methyltriazole is sourced from PubChem (CID 69387798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).