5-ethenyl-1-octyltriazole

C12H21N3 — CID 101486880

IUPAC5-ethenyl-1-octyltriazole
SMILESC=Cc1cnnn1CCCCCCCC
InChIInChI=1S/C12H21N3/c1-3-5-6-7-8-9-10-15-12(4-2)11-13-14-15/h4,11H,2-3,5-10H2,1H3
InChIKeyNTSLQTDNDDSHTO-UHFFFAOYSA-N
MW207.32 g/mol
LogP3.28
Rot. Bonds8

About 5-ethenyl-1-octyltriazole

5-ethenyl-1-octyltriazole (PubChem CID 101486880) has the molecular formula C12H21N3 and a molecular weight of 207.32 g/mol. Its IUPAC name is 5-ethenyl-1-octyltriazole.

Molecular Properties

Compound Name5-ethenyl-1-octyltriazole
PubChem CID101486880
Molecular FormulaC12H21N3
Molecular Weight207.32 g/mol
Exact Mass207.17
IUPAC Name5-ethenyl-1-octyltriazole
SMILESC=Cc1cnnn1CCCCCCCC
InChIInChI=1S/C12H21N3/c1-3-5-6-7-8-9-10-15-12(4-2)11-13-14-15/h4,11H,2-3,5-10H2,1H3
InChIKeyNTSLQTDNDDSHTO-UHFFFAOYSA-N
XLogP3.28
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 53.28
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 5-ethenyl-1-octyltriazole?
The IUPAC name of 5-ethenyl-1-octyltriazole (CID 101486880) is 5-ethenyl-1-octyltriazole.
What is the SMILES notation for 5-ethenyl-1-octyltriazole?
The canonical SMILES for 5-ethenyl-1-octyltriazole is C=Cc1cnnn1CCCCCCCC.
What is the InChIKey of 5-ethenyl-1-octyltriazole?
The InChIKey is NTSLQTDNDDSHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3/c1-3-5-6-7-8-9-10-15-12(4-2)11-13-14-15/h4,11H,2-3,5-10H2,1H3.
What are the key properties of 5-ethenyl-1-octyltriazole?
5-ethenyl-1-octyltriazole has a molecular weight of 207.32 g/mol, XLogP of 3.28, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-1-octyltriazole is sourced from PubChem (CID 101486880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).