5-fluoro-1-hexyl-4-propan-2-yltriazole

C11H20FN3 — CID 69382085

IUPAC5-fluoro-1-hexyl-4-propan-2-yltriazole
SMILESCCCCCCn1nnc(C(C)C)c1F
InChIInChI=1S/C11H20FN3/c1-4-5-6-7-8-15-11(12)10(9(2)3)13-14-15/h9H,4-8H2,1-3H3
InChIKeyYEDSGOCYCJEAEP-UHFFFAOYSA-N
MW213.30 g/mol
LogP3.12
Rot. Bonds6

About 5-fluoro-1-hexyl-4-propan-2-yltriazole

5-fluoro-1-hexyl-4-propan-2-yltriazole (PubChem CID 69382085) has the molecular formula C11H20FN3 and a molecular weight of 213.30 g/mol. Its IUPAC name is 5-fluoro-1-hexyl-4-propan-2-yltriazole.

Molecular Properties

Compound Name5-fluoro-1-hexyl-4-propan-2-yltriazole
PubChem CID69382085
Molecular FormulaC11H20FN3
Molecular Weight213.30 g/mol
Exact Mass213.16
IUPAC Name5-fluoro-1-hexyl-4-propan-2-yltriazole
SMILESCCCCCCn1nnc(C(C)C)c1F
InChIInChI=1S/C11H20FN3/c1-4-5-6-7-8-15-11(12)10(9(2)3)13-14-15/h9H,4-8H2,1-3H3
InChIKeyYEDSGOCYCJEAEP-UHFFFAOYSA-N
XLogP3.12
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 53.12
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-propan-2-yltriazole?
The IUPAC name of 5-fluoro-1-hexyl-4-propan-2-yltriazole (CID 69382085) is 5-fluoro-1-hexyl-4-propan-2-yltriazole.
What is the SMILES notation for 5-fluoro-1-hexyl-4-propan-2-yltriazole?
The canonical SMILES for 5-fluoro-1-hexyl-4-propan-2-yltriazole is CCCCCCn1nnc(C(C)C)c1F.
What is the InChIKey of 5-fluoro-1-hexyl-4-propan-2-yltriazole?
The InChIKey is YEDSGOCYCJEAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20FN3/c1-4-5-6-7-8-15-11(12)10(9(2)3)13-14-15/h9H,4-8H2,1-3H3.
What are the key properties of 5-fluoro-1-hexyl-4-propan-2-yltriazole?
5-fluoro-1-hexyl-4-propan-2-yltriazole has a molecular weight of 213.30 g/mol, XLogP of 3.12, 6 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-propan-2-yltriazole is sourced from PubChem (CID 69382085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).