1,4-dihexyltriazole

C14H27N3 — CID 102075505

IUPAC1,4-dihexyltriazole
SMILESCCCCCCc1cn(CCCCCC)nn1
InChIInChI=1S/C14H27N3/c1-3-5-7-9-11-14-13-17(16-15-14)12-10-8-6-4-2/h13H,3-12H2,1-2H3
InChIKeyLDENVAIVIQFYPX-UHFFFAOYSA-N
MW237.39 g/mol
LogP3.98
Rot. Bonds10

About 1,4-dihexyltriazole

1,4-dihexyltriazole (PubChem CID 102075505) has the molecular formula C14H27N3 and a molecular weight of 237.39 g/mol. Its IUPAC name is 1,4-dihexyltriazole.

Molecular Properties

Compound Name1,4-dihexyltriazole
PubChem CID102075505
Molecular FormulaC14H27N3
Molecular Weight237.39 g/mol
Exact Mass237.22
IUPAC Name1,4-dihexyltriazole
SMILESCCCCCCc1cn(CCCCCC)nn1
InChIInChI=1S/C14H27N3/c1-3-5-7-9-11-14-13-17(16-15-14)12-10-8-6-4-2/h13H,3-12H2,1-2H3
InChIKeyLDENVAIVIQFYPX-UHFFFAOYSA-N
XLogP3.98
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 53.98
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 1,4-dihexyltriazole?
The IUPAC name of 1,4-dihexyltriazole (CID 102075505) is 1,4-dihexyltriazole.
What is the SMILES notation for 1,4-dihexyltriazole?
The canonical SMILES for 1,4-dihexyltriazole is CCCCCCc1cn(CCCCCC)nn1.
What is the InChIKey of 1,4-dihexyltriazole?
The InChIKey is LDENVAIVIQFYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3/c1-3-5-7-9-11-14-13-17(16-15-14)12-10-8-6-4-2/h13H,3-12H2,1-2H3.
What are the key properties of 1,4-dihexyltriazole?
1,4-dihexyltriazole has a molecular weight of 237.39 g/mol, XLogP of 3.98, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dihexyltriazole is sourced from PubChem (CID 102075505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).