1-hexyl-3,4-dimethyl-4-[3-(1H-1,2,4-triazol-5-yl)phenyl]piperidine

C21H32N4 — CID 22707937

IUPAC1-hexyl-3,4-dimethyl-4-[3-(1H-1,2,4-triazol-5-yl)phenyl]piperidine
SMILESCCCCCCN1CCC(C)(c2cccc(-c3ncn[nH]3)c2)C(C)C1
InChIInChI=1S/C21H32N4/c1-4-5-6-7-12-25-13-11-21(3,17(2)15-25)19-10-8-9-18(14-19)20-22-16-23-24-20/h8-10,14,16-17H,4-7,11-13,15H2,1-3H3,(H,22,23,24)
InChIKeyBDEAINVHYFQZLW-UHFFFAOYSA-N
MW340.52 g/mol
LogP4.65
Rot. Bonds7

About 1-hexyl-3,4-dimethyl-4-[3-(1H-1,2,4-triazol-5-yl)phenyl]piperidine

1-hexyl-3,4-dimethyl-4-[3-(1H-1,2,4-triazol-5-yl)phenyl]piperidine (PubChem CID 22707937) has the molecular formula C21H32N4 and a molecular weight of 340.52 g/mol. Its IUPAC name is 1-hexyl-3,4-dimethyl-4-[3-(1H-1,2,4-triazol-5-yl)phenyl]piperidine.

Molecular Properties

Compound Name1-hexyl-3,4-dimethyl-4-[3-(1H-1,2,4-triazol-5-yl)phenyl]piperidine
PubChem CID22707937
Molecular FormulaC21H32N4
Molecular Weight340.52 g/mol
Exact Mass340.26
IUPAC Name1-hexyl-3,4-dimethyl-4-[3-(1H-1,2,4-triazol-5-yl)phenyl]piperidine
SMILESCCCCCCN1CCC(C)(c2cccc(-c3ncn[nH]3)c2)C(C)C1
InChIInChI=1S/C21H32N4/c1-4-5-6-7-12-25-13-11-21(3,17(2)15-25)19-10-8-9-18(14-19)20-22-16-23-24-20/h8-10,14,16-17H,4-7,11-13,15H2,1-3H3,(H,22,23,24)
InChIKeyBDEAINVHYFQZLW-UHFFFAOYSA-N
XLogP4.65
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.52
LogP ≤ 54.65
H-Bond Donors ≤ 51
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-3,4-dimethyl-4-[3-(1H-1,2,4-triazol-5-yl)phenyl]piperidine?
The IUPAC name of 1-hexyl-3,4-dimethyl-4-[3-(1H-1,2,4-triazol-5-yl)phenyl]piperidine (CID 22707937) is 1-hexyl-3,4-dimethyl-4-[3-(1H-1,2,4-triazol-5-yl)phenyl]piperidine.
What is the SMILES notation for 1-hexyl-3,4-dimethyl-4-[3-(1H-1,2,4-triazol-5-yl)phenyl]piperidine?
The canonical SMILES for 1-hexyl-3,4-dimethyl-4-[3-(1H-1,2,4-triazol-5-yl)phenyl]piperidine is CCCCCCN1CCC(C)(c2cccc(-c3ncn[nH]3)c2)C(C)C1.
What is the InChIKey of 1-hexyl-3,4-dimethyl-4-[3-(1H-1,2,4-triazol-5-yl)phenyl]piperidine?
The InChIKey is BDEAINVHYFQZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4/c1-4-5-6-7-12-25-13-11-21(3,17(2)15-25)19-10-8-9-18(14-19)20-22-16-23-24-20/h8-10,14,16-17H,4-7,11-13,15H2,1-3H3,(H,22,23,24).
What are the key properties of 1-hexyl-3,4-dimethyl-4-[3-(1H-1,2,4-triazol-5-yl)phenyl]piperidine?
1-hexyl-3,4-dimethyl-4-[3-(1H-1,2,4-triazol-5-yl)phenyl]piperidine has a molecular weight of 340.52 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3,4-dimethyl-4-[3-(1H-1,2,4-triazol-5-yl)phenyl]piperidine is sourced from PubChem (CID 22707937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).