1,4-dipentyltriazole

C12H23N3 — CID 23269501

IUPAC1,4-dipentyltriazole
SMILESCCCCCc1cn(CCCCC)nn1
InChIInChI=1S/C12H23N3/c1-3-5-7-9-12-11-15(14-13-12)10-8-6-4-2/h11H,3-10H2,1-2H3
InChIKeyISHLBQJTPGLVTD-UHFFFAOYSA-N
MW209.34 g/mol
LogP3.20
Rot. Bonds8

About 1,4-dipentyltriazole

1,4-dipentyltriazole (PubChem CID 23269501) has the molecular formula C12H23N3 and a molecular weight of 209.34 g/mol. Its IUPAC name is 1,4-dipentyltriazole.

Molecular Properties

Compound Name1,4-dipentyltriazole
PubChem CID23269501
Molecular FormulaC12H23N3
Molecular Weight209.34 g/mol
Exact Mass209.19
IUPAC Name1,4-dipentyltriazole
SMILESCCCCCc1cn(CCCCC)nn1
InChIInChI=1S/C12H23N3/c1-3-5-7-9-12-11-15(14-13-12)10-8-6-4-2/h11H,3-10H2,1-2H3
InChIKeyISHLBQJTPGLVTD-UHFFFAOYSA-N
XLogP3.20
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.34
LogP ≤ 53.20
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 1,4-dipentyltriazole?
The IUPAC name of 1,4-dipentyltriazole (CID 23269501) is 1,4-dipentyltriazole.
What is the SMILES notation for 1,4-dipentyltriazole?
The canonical SMILES for 1,4-dipentyltriazole is CCCCCc1cn(CCCCC)nn1.
What is the InChIKey of 1,4-dipentyltriazole?
The InChIKey is ISHLBQJTPGLVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3/c1-3-5-7-9-12-11-15(14-13-12)10-8-6-4-2/h11H,3-10H2,1-2H3.
What are the key properties of 1,4-dipentyltriazole?
1,4-dipentyltriazole has a molecular weight of 209.34 g/mol, XLogP of 3.20, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dipentyltriazole is sourced from PubChem (CID 23269501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).