5-octadecyl-1H-1,2,4-triazole

C20H39N3 — CID 56975391

IUPAC5-octadecyl-1H-1,2,4-triazole
SMILESCCCCCCCCCCCCCCCCCCc1ncn[nH]1
InChIInChI=1S/C20H39N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-21-19-22-23-20/h19H,2-18H2,1H3,(H,21,22,23)
InChIKeyKFXWHISVVLPQHQ-UHFFFAOYSA-N
MW321.55 g/mol
LogP6.61
Rot. Bonds17

About 5-octadecyl-1H-1,2,4-triazole

5-octadecyl-1H-1,2,4-triazole (PubChem CID 56975391) has the molecular formula C20H39N3 and a molecular weight of 321.55 g/mol. Its IUPAC name is 5-octadecyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-octadecyl-1H-1,2,4-triazole
PubChem CID56975391
Molecular FormulaC20H39N3
Molecular Weight321.55 g/mol
Exact Mass321.31
IUPAC Name5-octadecyl-1H-1,2,4-triazole
SMILESCCCCCCCCCCCCCCCCCCc1ncn[nH]1
InChIInChI=1S/C20H39N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-21-19-22-23-20/h19H,2-18H2,1H3,(H,21,22,23)
InChIKeyKFXWHISVVLPQHQ-UHFFFAOYSA-N
XLogP6.61
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.55
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-octadecyl-1H-1,2,4-triazole?
The IUPAC name of 5-octadecyl-1H-1,2,4-triazole (CID 56975391) is 5-octadecyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-octadecyl-1H-1,2,4-triazole?
The canonical SMILES for 5-octadecyl-1H-1,2,4-triazole is CCCCCCCCCCCCCCCCCCc1ncn[nH]1.
What is the InChIKey of 5-octadecyl-1H-1,2,4-triazole?
The InChIKey is KFXWHISVVLPQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-21-19-22-23-20/h19H,2-18H2,1H3,(H,21,22,23).
What are the key properties of 5-octadecyl-1H-1,2,4-triazole?
5-octadecyl-1H-1,2,4-triazole has a molecular weight of 321.55 g/mol, XLogP of 6.61, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-octadecyl-1H-1,2,4-triazole is sourced from PubChem (CID 56975391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).