1-[2-[4-(4-octyltriazol-1-yl)phenyl]ethyl]piperidine

C23H36N4 — CID 72736208

IUPAC1-[2-[4-(4-octyltriazol-1-yl)phenyl]ethyl]piperidine
SMILESCCCCCCCCc1cn(-c2ccc(CCN3CCCCC3)cc2)nn1
InChIInChI=1S/C23H36N4/c1-2-3-4-5-6-8-11-22-20-27(25-24-22)23-14-12-21(13-15-23)16-19-26-17-9-7-10-18-26/h12-15,20H,2-11,16-19H2,1H3
InChIKeyRCNQRSAGBSKGRH-UHFFFAOYSA-N
MW368.57 g/mol
LogP5.20
Rot. Bonds11

About 1-[2-[4-(4-octyltriazol-1-yl)phenyl]ethyl]piperidine

1-[2-[4-(4-octyltriazol-1-yl)phenyl]ethyl]piperidine (PubChem CID 72736208) has the molecular formula C23H36N4 and a molecular weight of 368.57 g/mol. Its IUPAC name is 1-[2-[4-(4-octyltriazol-1-yl)phenyl]ethyl]piperidine.

Molecular Properties

Compound Name1-[2-[4-(4-octyltriazol-1-yl)phenyl]ethyl]piperidine
PubChem CID72736208
Molecular FormulaC23H36N4
Molecular Weight368.57 g/mol
Exact Mass368.29
IUPAC Name1-[2-[4-(4-octyltriazol-1-yl)phenyl]ethyl]piperidine
SMILESCCCCCCCCc1cn(-c2ccc(CCN3CCCCC3)cc2)nn1
InChIInChI=1S/C23H36N4/c1-2-3-4-5-6-8-11-22-20-27(25-24-22)23-14-12-21(13-15-23)16-19-26-17-9-7-10-18-26/h12-15,20H,2-11,16-19H2,1H3
InChIKeyRCNQRSAGBSKGRH-UHFFFAOYSA-N
XLogP5.20
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.57
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[2-[4-(4-octyltriazol-1-yl)phenyl]ethyl]piperidine?
The IUPAC name of 1-[2-[4-(4-octyltriazol-1-yl)phenyl]ethyl]piperidine (CID 72736208) is 1-[2-[4-(4-octyltriazol-1-yl)phenyl]ethyl]piperidine.
What is the SMILES notation for 1-[2-[4-(4-octyltriazol-1-yl)phenyl]ethyl]piperidine?
The canonical SMILES for 1-[2-[4-(4-octyltriazol-1-yl)phenyl]ethyl]piperidine is CCCCCCCCc1cn(-c2ccc(CCN3CCCCC3)cc2)nn1.
What is the InChIKey of 1-[2-[4-(4-octyltriazol-1-yl)phenyl]ethyl]piperidine?
The InChIKey is RCNQRSAGBSKGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4/c1-2-3-4-5-6-8-11-22-20-27(25-24-22)23-14-12-21(13-15-23)16-19-26-17-9-7-10-18-26/h12-15,20H,2-11,16-19H2,1H3.
What are the key properties of 1-[2-[4-(4-octyltriazol-1-yl)phenyl]ethyl]piperidine?
1-[2-[4-(4-octyltriazol-1-yl)phenyl]ethyl]piperidine has a molecular weight of 368.57 g/mol, XLogP of 5.20, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-octyltriazol-1-yl)phenyl]ethyl]piperidine is sourced from PubChem (CID 72736208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).