1,3,5-triazin-2-yl octadecanoate

C21H37N3O2 — CID 174275216

IUPAC1,3,5-triazin-2-yl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)Oc1ncncn1
InChIInChI=1S/C21H37N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(25)26-21-23-18-22-19-24-21/h18-19H,2-17H2,1H3
InChIKeyXQIXCDKZXCLIBB-UHFFFAOYSA-N
MW363.55 g/mol
LogP6.04
Rot. Bonds17

About 1,3,5-triazin-2-yl octadecanoate

1,3,5-triazin-2-yl octadecanoate (PubChem CID 174275216) has the molecular formula C21H37N3O2 and a molecular weight of 363.55 g/mol. Its IUPAC name is 1,3,5-triazin-2-yl octadecanoate.

Molecular Properties

Compound Name1,3,5-triazin-2-yl octadecanoate
PubChem CID174275216
Molecular FormulaC21H37N3O2
Molecular Weight363.55 g/mol
Exact Mass363.29
IUPAC Name1,3,5-triazin-2-yl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)Oc1ncncn1
InChIInChI=1S/C21H37N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(25)26-21-23-18-22-19-24-21/h18-19H,2-17H2,1H3
InChIKeyXQIXCDKZXCLIBB-UHFFFAOYSA-N
XLogP6.04
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.55
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1,3,5-triazin-2-yl octadecanoate?
The IUPAC name of 1,3,5-triazin-2-yl octadecanoate (CID 174275216) is 1,3,5-triazin-2-yl octadecanoate.
What is the SMILES notation for 1,3,5-triazin-2-yl octadecanoate?
The canonical SMILES for 1,3,5-triazin-2-yl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)Oc1ncncn1.
What is the InChIKey of 1,3,5-triazin-2-yl octadecanoate?
The InChIKey is XQIXCDKZXCLIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(25)26-21-23-18-22-19-24-21/h18-19H,2-17H2,1H3.
What are the key properties of 1,3,5-triazin-2-yl octadecanoate?
1,3,5-triazin-2-yl octadecanoate has a molecular weight of 363.55 g/mol, XLogP of 6.04, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-triazin-2-yl octadecanoate is sourced from PubChem (CID 174275216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).