1-hexyl-4-pentyltriazole

C13H25N3 — CID 139241971

IUPAC1-hexyl-4-pentyltriazole
SMILESCCCCCCn1cc(CCCCC)nn1
InChIInChI=1S/C13H25N3/c1-3-5-7-9-11-16-12-13(14-15-16)10-8-6-4-2/h12H,3-11H2,1-2H3
InChIKeyBAEBWVJJBLGLJB-UHFFFAOYSA-N
MW223.36 g/mol
LogP3.59
Rot. Bonds9

About 1-hexyl-4-pentyltriazole

1-hexyl-4-pentyltriazole (PubChem CID 139241971) has the molecular formula C13H25N3 and a molecular weight of 223.36 g/mol. Its IUPAC name is 1-hexyl-4-pentyltriazole.

Molecular Properties

Compound Name1-hexyl-4-pentyltriazole
PubChem CID139241971
Molecular FormulaC13H25N3
Molecular Weight223.36 g/mol
Exact Mass223.20
IUPAC Name1-hexyl-4-pentyltriazole
SMILESCCCCCCn1cc(CCCCC)nn1
InChIInChI=1S/C13H25N3/c1-3-5-7-9-11-16-12-13(14-15-16)10-8-6-4-2/h12H,3-11H2,1-2H3
InChIKeyBAEBWVJJBLGLJB-UHFFFAOYSA-N
XLogP3.59
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 53.59
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-hexyl-4-pentyltriazole?
The IUPAC name of 1-hexyl-4-pentyltriazole (CID 139241971) is 1-hexyl-4-pentyltriazole.
What is the SMILES notation for 1-hexyl-4-pentyltriazole?
The canonical SMILES for 1-hexyl-4-pentyltriazole is CCCCCCn1cc(CCCCC)nn1.
What is the InChIKey of 1-hexyl-4-pentyltriazole?
The InChIKey is BAEBWVJJBLGLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3/c1-3-5-7-9-11-16-12-13(14-15-16)10-8-6-4-2/h12H,3-11H2,1-2H3.
What are the key properties of 1-hexyl-4-pentyltriazole?
1-hexyl-4-pentyltriazole has a molecular weight of 223.36 g/mol, XLogP of 3.59, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-4-pentyltriazole is sourced from PubChem (CID 139241971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).