4-ethenyl-1-methyl-5-octyltriazole

C13H23N3 — CID 67172761

IUPAC4-ethenyl-1-methyl-5-octyltriazole
SMILESC=Cc1nnn(C)c1CCCCCCCC
InChIInChI=1S/C13H23N3/c1-4-6-7-8-9-10-11-13-12(5-2)14-15-16(13)3/h5H,2,4,6-11H2,1,3H3
InChIKeyWQXVDALJJJEYGF-UHFFFAOYSA-N
MW221.35 g/mol
LogP3.36
Rot. Bonds8

About 4-ethenyl-1-methyl-5-octyltriazole

4-ethenyl-1-methyl-5-octyltriazole (PubChem CID 67172761) has the molecular formula C13H23N3 and a molecular weight of 221.35 g/mol. Its IUPAC name is 4-ethenyl-1-methyl-5-octyltriazole.

Molecular Properties

Compound Name4-ethenyl-1-methyl-5-octyltriazole
PubChem CID67172761
Molecular FormulaC13H23N3
Molecular Weight221.35 g/mol
Exact Mass221.19
IUPAC Name4-ethenyl-1-methyl-5-octyltriazole
SMILESC=Cc1nnn(C)c1CCCCCCCC
InChIInChI=1S/C13H23N3/c1-4-6-7-8-9-10-11-13-12(5-2)14-15-16(13)3/h5H,2,4,6-11H2,1,3H3
InChIKeyWQXVDALJJJEYGF-UHFFFAOYSA-N
XLogP3.36
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 53.36
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 4-ethenyl-1-methyl-5-octyltriazole?
The IUPAC name of 4-ethenyl-1-methyl-5-octyltriazole (CID 67172761) is 4-ethenyl-1-methyl-5-octyltriazole.
What is the SMILES notation for 4-ethenyl-1-methyl-5-octyltriazole?
The canonical SMILES for 4-ethenyl-1-methyl-5-octyltriazole is C=Cc1nnn(C)c1CCCCCCCC.
What is the InChIKey of 4-ethenyl-1-methyl-5-octyltriazole?
The InChIKey is WQXVDALJJJEYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3/c1-4-6-7-8-9-10-11-13-12(5-2)14-15-16(13)3/h5H,2,4,6-11H2,1,3H3.
What are the key properties of 4-ethenyl-1-methyl-5-octyltriazole?
4-ethenyl-1-methyl-5-octyltriazole has a molecular weight of 221.35 g/mol, XLogP of 3.36, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-1-methyl-5-octyltriazole is sourced from PubChem (CID 67172761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).