1-octyltriazole

C10H19N3 — CID 22494423

IUPAC1-octyltriazole
SMILESCCCCCCCCn1ccnn1
InChIInChI=1S/C10H19N3/c1-2-3-4-5-6-7-9-13-10-8-11-12-13/h8,10H,2-7,9H2,1H3
InChIKeyQMFUUVBOFYKZQH-UHFFFAOYSA-N
MW181.28 g/mol
LogP2.64
Rot. Bonds7

About 1-octyltriazole

1-octyltriazole (PubChem CID 22494423) has the molecular formula C10H19N3 and a molecular weight of 181.28 g/mol. Its IUPAC name is 1-octyltriazole.

Molecular Properties

Compound Name1-octyltriazole
PubChem CID22494423
Molecular FormulaC10H19N3
Molecular Weight181.28 g/mol
Exact Mass181.16
IUPAC Name1-octyltriazole
SMILESCCCCCCCCn1ccnn1
InChIInChI=1S/C10H19N3/c1-2-3-4-5-6-7-9-13-10-8-11-12-13/h8,10H,2-7,9H2,1H3
InChIKeyQMFUUVBOFYKZQH-UHFFFAOYSA-N
XLogP2.64
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.64
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 1-octyltriazole?
The IUPAC name of 1-octyltriazole (CID 22494423) is 1-octyltriazole.
What is the SMILES notation for 1-octyltriazole?
The canonical SMILES for 1-octyltriazole is CCCCCCCCn1ccnn1.
What is the InChIKey of 1-octyltriazole?
The InChIKey is QMFUUVBOFYKZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3/c1-2-3-4-5-6-7-9-13-10-8-11-12-13/h8,10H,2-7,9H2,1H3.
What are the key properties of 1-octyltriazole?
1-octyltriazole has a molecular weight of 181.28 g/mol, XLogP of 2.64, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyltriazole is sourced from PubChem (CID 22494423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).