3-hexadecan-8-yl-1-propyl-1,2,4-triazole

C21H41N3 — CID 131990673

IUPAC3-hexadecan-8-yl-1-propyl-1,2,4-triazole
SMILESCCCCCCCCC(CCCCCCC)c1ncn(CCC)n1
InChIInChI=1S/C21H41N3/c1-4-7-9-11-13-15-17-20(16-14-12-10-8-5-2)21-22-19-24(23-21)18-6-3/h19-20H,4-18H2,1-3H3
InChIKeyVPJPZWBQPXDGLX-UHFFFAOYSA-N
MW335.58 g/mol
LogP6.88
Rot. Bonds16

About 3-hexadecan-8-yl-1-propyl-1,2,4-triazole

3-hexadecan-8-yl-1-propyl-1,2,4-triazole (PubChem CID 131990673) has the molecular formula C21H41N3 and a molecular weight of 335.58 g/mol. Its IUPAC name is 3-hexadecan-8-yl-1-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-hexadecan-8-yl-1-propyl-1,2,4-triazole
PubChem CID131990673
Molecular FormulaC21H41N3
Molecular Weight335.58 g/mol
Exact Mass335.33
IUPAC Name3-hexadecan-8-yl-1-propyl-1,2,4-triazole
SMILESCCCCCCCCC(CCCCCCC)c1ncn(CCC)n1
InChIInChI=1S/C21H41N3/c1-4-7-9-11-13-15-17-20(16-14-12-10-8-5-2)21-22-19-24(23-21)18-6-3/h19-20H,4-18H2,1-3H3
InChIKeyVPJPZWBQPXDGLX-UHFFFAOYSA-N
XLogP6.88
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.58
LogP ≤ 56.88
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 3-hexadecan-8-yl-1-propyl-1,2,4-triazole?
The IUPAC name of 3-hexadecan-8-yl-1-propyl-1,2,4-triazole (CID 131990673) is 3-hexadecan-8-yl-1-propyl-1,2,4-triazole.
What is the SMILES notation for 3-hexadecan-8-yl-1-propyl-1,2,4-triazole?
The canonical SMILES for 3-hexadecan-8-yl-1-propyl-1,2,4-triazole is CCCCCCCCC(CCCCCCC)c1ncn(CCC)n1.
What is the InChIKey of 3-hexadecan-8-yl-1-propyl-1,2,4-triazole?
The InChIKey is VPJPZWBQPXDGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N3/c1-4-7-9-11-13-15-17-20(16-14-12-10-8-5-2)21-22-19-24(23-21)18-6-3/h19-20H,4-18H2,1-3H3.
What are the key properties of 3-hexadecan-8-yl-1-propyl-1,2,4-triazole?
3-hexadecan-8-yl-1-propyl-1,2,4-triazole has a molecular weight of 335.58 g/mol, XLogP of 6.88, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexadecan-8-yl-1-propyl-1,2,4-triazole is sourced from PubChem (CID 131990673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).