4-bromo-1-hexyl-5-propyltriazole

C11H20BrN3 — CID 69388967

IUPAC4-bromo-1-hexyl-5-propyltriazole
SMILESCCCCCCn1nnc(Br)c1CCC
InChIInChI=1S/C11H20BrN3/c1-3-5-6-7-9-15-10(8-4-2)11(12)13-14-15/h3-9H2,1-2H3
InChIKeyXAJMPIRSWIGVLR-UHFFFAOYSA-N
MW274.21 g/mol
LogP3.57
Rot. Bonds7

About 4-bromo-1-hexyl-5-propyltriazole

4-bromo-1-hexyl-5-propyltriazole (PubChem CID 69388967) has the molecular formula C11H20BrN3 and a molecular weight of 274.21 g/mol. Its IUPAC name is 4-bromo-1-hexyl-5-propyltriazole.

Molecular Properties

Compound Name4-bromo-1-hexyl-5-propyltriazole
PubChem CID69388967
Molecular FormulaC11H20BrN3
Molecular Weight274.21 g/mol
Exact Mass273.08
IUPAC Name4-bromo-1-hexyl-5-propyltriazole
SMILESCCCCCCn1nnc(Br)c1CCC
InChIInChI=1S/C11H20BrN3/c1-3-5-6-7-9-15-10(8-4-2)11(12)13-14-15/h3-9H2,1-2H3
InChIKeyXAJMPIRSWIGVLR-UHFFFAOYSA-N
XLogP3.57
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.21
LogP ≤ 53.57
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 4-bromo-1-hexyl-5-propyltriazole?
The IUPAC name of 4-bromo-1-hexyl-5-propyltriazole (CID 69388967) is 4-bromo-1-hexyl-5-propyltriazole.
What is the SMILES notation for 4-bromo-1-hexyl-5-propyltriazole?
The canonical SMILES for 4-bromo-1-hexyl-5-propyltriazole is CCCCCCn1nnc(Br)c1CCC.
What is the InChIKey of 4-bromo-1-hexyl-5-propyltriazole?
The InChIKey is XAJMPIRSWIGVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrN3/c1-3-5-6-7-9-15-10(8-4-2)11(12)13-14-15/h3-9H2,1-2H3.
What are the key properties of 4-bromo-1-hexyl-5-propyltriazole?
4-bromo-1-hexyl-5-propyltriazole has a molecular weight of 274.21 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-hexyl-5-propyltriazole is sourced from PubChem (CID 69388967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).