1-octadecyl-2H-triazine

C21H41N3 — CID 139947935

IUPAC1-octadecyl-2H-triazine
SMILESCCCCCCCCCCCCCCCCCCN1C=CC=NN1
InChIInChI=1S/C21H41N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-21-18-19-22-23-24/h18-19,21,23H,2-17,20H2,1H3
InChIKeyVIQRLIFZWWKEDM-UHFFFAOYSA-N
MW335.58 g/mol
LogP6.57
Rot. Bonds17

About 1-octadecyl-2H-triazine

1-octadecyl-2H-triazine (PubChem CID 139947935) has the molecular formula C21H41N3 and a molecular weight of 335.58 g/mol. Its IUPAC name is 1-octadecyl-2H-triazine.

Molecular Properties

Compound Name1-octadecyl-2H-triazine
PubChem CID139947935
Molecular FormulaC21H41N3
Molecular Weight335.58 g/mol
Exact Mass335.33
IUPAC Name1-octadecyl-2H-triazine
SMILESCCCCCCCCCCCCCCCCCCN1C=CC=NN1
InChIInChI=1S/C21H41N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-21-18-19-22-23-24/h18-19,21,23H,2-17,20H2,1H3
InChIKeyVIQRLIFZWWKEDM-UHFFFAOYSA-N
XLogP6.57
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.58
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,3-dipentyl-2H-triazole
CID 67465157
1-hexadecyl-2,3-dihydrotetrazole
CID 138558411
1-octyl-2H-pyrimidine
CID 139947910
1-hexylazepine
CID 174889466
5-bromo-2-heptyl-1H-pyridazine
CID 22412760
1-hexadecyl-3-octadecyl-2H-imidazole
CID 68970156
1-pentadecyl-3-tridecyl-2H-imidazole
CID 69396629
1-octyl-3-undecyl-2H-imidazole
CID 69389433
1-hexyl-3-nonadecyl-2H-imidazole
CID 69396204
1-heptyl-3-nonyl-2H-imidazole
CID 69393199
1-nonyl-3-undecyl-2H-imidazole
CID 69391482
1-dodecyl-3-octadecyl-2H-imidazole
CID 68899578

Frequently Asked Questions

What is the IUPAC name of 1-octadecyl-2H-triazine?
The IUPAC name of 1-octadecyl-2H-triazine (CID 139947935) is 1-octadecyl-2H-triazine.
What is the SMILES notation for 1-octadecyl-2H-triazine?
The canonical SMILES for 1-octadecyl-2H-triazine is CCCCCCCCCCCCCCCCCCN1C=CC=NN1.
What is the InChIKey of 1-octadecyl-2H-triazine?
The InChIKey is VIQRLIFZWWKEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-21-18-19-22-23-24/h18-19,21,23H,2-17,20H2,1H3.
What are the key properties of 1-octadecyl-2H-triazine?
1-octadecyl-2H-triazine has a molecular weight of 335.58 g/mol, XLogP of 6.57, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octadecyl-2H-triazine is sourced from PubChem (CID 139947935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).