1-[3-[4-(3-benzyl-5-phenyltriazol-4-yl)phenoxy]propyl]piperidine

C29H32N4O — CID 162676718

IUPAC1-[3-[4-(3-benzyl-5-phenyltriazol-4-yl)phenoxy]propyl]piperidine
SMILESc1ccc(Cn2nnc(-c3ccccc3)c2-c2ccc(OCCCN3CCCCC3)cc2)cc1
InChIInChI=1S/C29H32N4O/c1-4-11-24(12-5-1)23-33-29(28(30-31-33)25-13-6-2-7-14-25)26-15-17-27(18-16-26)34-22-10-21-32-19-8-3-9-20-32/h1-2,4-7,11-18H,3,8-10,19-23H2
InChIKeyWSXKDSFJLGUAJU-UHFFFAOYSA-N
MW452.60 g/mol
LogP5.92
Rot. Bonds9

About 1-[3-[4-(3-benzyl-5-phenyltriazol-4-yl)phenoxy]propyl]piperidine

1-[3-[4-(3-benzyl-5-phenyltriazol-4-yl)phenoxy]propyl]piperidine (PubChem CID 162676718) has the molecular formula C29H32N4O and a molecular weight of 452.60 g/mol. Its IUPAC name is 1-[3-[4-(3-benzyl-5-phenyltriazol-4-yl)phenoxy]propyl]piperidine.

Molecular Properties

Compound Name1-[3-[4-(3-benzyl-5-phenyltriazol-4-yl)phenoxy]propyl]piperidine
PubChem CID162676718
Molecular FormulaC29H32N4O
Molecular Weight452.60 g/mol
Exact Mass452.26
IUPAC Name1-[3-[4-(3-benzyl-5-phenyltriazol-4-yl)phenoxy]propyl]piperidine
SMILESc1ccc(Cn2nnc(-c3ccccc3)c2-c2ccc(OCCCN3CCCCC3)cc2)cc1
InChIInChI=1S/C29H32N4O/c1-4-11-24(12-5-1)23-33-29(28(30-31-33)25-13-6-2-7-14-25)26-15-17-27(18-16-26)34-22-10-21-32-19-8-3-9-20-32/h1-2,4-7,11-18H,3,8-10,19-23H2
InChIKeyWSXKDSFJLGUAJU-UHFFFAOYSA-N
XLogP5.92
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[3-[4-(3-benzyl-5-phenyltriazol-4-yl)phenoxy]propyl]piperidine?
The IUPAC name of 1-[3-[4-(3-benzyl-5-phenyltriazol-4-yl)phenoxy]propyl]piperidine (CID 162676718) is 1-[3-[4-(3-benzyl-5-phenyltriazol-4-yl)phenoxy]propyl]piperidine.
What is the SMILES notation for 1-[3-[4-(3-benzyl-5-phenyltriazol-4-yl)phenoxy]propyl]piperidine?
The canonical SMILES for 1-[3-[4-(3-benzyl-5-phenyltriazol-4-yl)phenoxy]propyl]piperidine is c1ccc(Cn2nnc(-c3ccccc3)c2-c2ccc(OCCCN3CCCCC3)cc2)cc1.
What is the InChIKey of 1-[3-[4-(3-benzyl-5-phenyltriazol-4-yl)phenoxy]propyl]piperidine?
The InChIKey is WSXKDSFJLGUAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O/c1-4-11-24(12-5-1)23-33-29(28(30-31-33)25-13-6-2-7-14-25)26-15-17-27(18-16-26)34-22-10-21-32-19-8-3-9-20-32/h1-2,4-7,11-18H,3,8-10,19-23H2.
What are the key properties of 1-[3-[4-(3-benzyl-5-phenyltriazol-4-yl)phenoxy]propyl]piperidine?
1-[3-[4-(3-benzyl-5-phenyltriazol-4-yl)phenoxy]propyl]piperidine has a molecular weight of 452.60 g/mol, XLogP of 5.92, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3-benzyl-5-phenyltriazol-4-yl)phenoxy]propyl]piperidine is sourced from PubChem (CID 162676718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).