4-[3-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]propyl]piperidine

C29H32N4O — CID 11144861

IUPAC4-[3-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]propyl]piperidine
SMILESCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCCC1CCNCC1
InChIInChI=1S/C29H32N4O/c1-22-31-32-29(26-15-13-25(14-16-26)24-9-3-2-4-10-24)33(22)27-11-5-6-12-28(27)34-21-7-8-23-17-19-30-20-18-23/h2-6,9-16,23,30H,7-8,17-21H2,1H3
InChIKeyQTEHMOPQNLCPBL-UHFFFAOYSA-N
MW452.60 g/mol
LogP6.07
Rot. Bonds8

About 4-[3-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]propyl]piperidine

4-[3-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]propyl]piperidine (PubChem CID 11144861) has the molecular formula C29H32N4O and a molecular weight of 452.60 g/mol. Its IUPAC name is 4-[3-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]propyl]piperidine.

Molecular Properties

Compound Name4-[3-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]propyl]piperidine
PubChem CID11144861
Molecular FormulaC29H32N4O
Molecular Weight452.60 g/mol
Exact Mass452.26
IUPAC Name4-[3-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]propyl]piperidine
SMILESCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCCC1CCNCC1
InChIInChI=1S/C29H32N4O/c1-22-31-32-29(26-15-13-25(14-16-26)24-9-3-2-4-10-24)33(22)27-11-5-6-12-28(27)34-21-7-8-23-17-19-30-20-18-23/h2-6,9-16,23,30H,7-8,17-21H2,1H3
InChIKeyQTEHMOPQNLCPBL-UHFFFAOYSA-N
XLogP6.07
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 56.07
H-Bond Donors ≤ 51
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 4-[3-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]propyl]piperidine?
The IUPAC name of 4-[3-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]propyl]piperidine (CID 11144861) is 4-[3-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]propyl]piperidine.
What is the SMILES notation for 4-[3-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]propyl]piperidine?
The canonical SMILES for 4-[3-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]propyl]piperidine is Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCCC1CCNCC1.
What is the InChIKey of 4-[3-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]propyl]piperidine?
The InChIKey is QTEHMOPQNLCPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O/c1-22-31-32-29(26-15-13-25(14-16-26)24-9-3-2-4-10-24)33(22)27-11-5-6-12-28(27)34-21-7-8-23-17-19-30-20-18-23/h2-6,9-16,23,30H,7-8,17-21H2,1H3.
What are the key properties of 4-[3-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]propyl]piperidine?
4-[3-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]propyl]piperidine has a molecular weight of 452.60 g/mol, XLogP of 6.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]propyl]piperidine is sourced from PubChem (CID 11144861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).