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

C31H36N4O — CID 162653299

IUPAC1-[5-[4-(3-benzyl-5-phenyltriazol-4-yl)phenoxy]pentyl]piperidine
SMILESc1ccc(Cn2nnc(-c3ccccc3)c2-c2ccc(OCCCCCN3CCCCC3)cc2)cc1
InChIInChI=1S/C31H36N4O/c1-5-13-26(14-6-1)25-35-31(30(32-33-35)27-15-7-2-8-16-27)28-17-19-29(20-18-28)36-24-12-4-11-23-34-21-9-3-10-22-34/h1-2,5-8,13-20H,3-4,9-12,21-25H2
InChIKeyDACMIXXEXOSASQ-UHFFFAOYSA-N
MW480.66 g/mol
LogP6.70
Rot. Bonds11

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

1-[5-[4-(3-benzyl-5-phenyltriazol-4-yl)phenoxy]pentyl]piperidine (PubChem CID 162653299) has the molecular formula C31H36N4O and a molecular weight of 480.66 g/mol. Its IUPAC name is 1-[5-[4-(3-benzyl-5-phenyltriazol-4-yl)phenoxy]pentyl]piperidine.

Molecular Properties

Compound Name1-[5-[4-(3-benzyl-5-phenyltriazol-4-yl)phenoxy]pentyl]piperidine
PubChem CID162653299
Molecular FormulaC31H36N4O
Molecular Weight480.66 g/mol
Exact Mass480.29
IUPAC Name1-[5-[4-(3-benzyl-5-phenyltriazol-4-yl)phenoxy]pentyl]piperidine
SMILESc1ccc(Cn2nnc(-c3ccccc3)c2-c2ccc(OCCCCCN3CCCCC3)cc2)cc1
InChIInChI=1S/C31H36N4O/c1-5-13-26(14-6-1)25-35-31(30(32-33-35)27-15-7-2-8-16-27)28-17-19-29(20-18-28)36-24-12-4-11-23-34-21-9-3-10-22-34/h1-2,5-8,13-20H,3-4,9-12,21-25H2
InChIKeyDACMIXXEXOSASQ-UHFFFAOYSA-N
XLogP6.70
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.66
LogP ≤ 56.70
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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Related Compounds

1,2-dimethyl-4-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazine
CID 16190324
1-(2-methoxyethyl)-4-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazine
CID 16190632
4-(4-Methoxyphenyl)-1-(3-phenylmethoxypropyl)triazole
CID 24793538
(3R)-3-[4-[4-(2-fluoroethoxy)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 127042193
3-[1-[3-[4-(2-Phenylphenoxy)phenyl]propyl]triazol-4-yl]pyridine
CID 117679581
4-[(1R)-1-phenoxyethyl]-5-[5-[(1R)-1-phenoxyethyl]-3-(phenylmethyl)-4-triazolyl]-1-(phenylmethyl)triazole
CID 16745923
N-benzyl-N-methyl-2-[5-(phenoxymethyl)-4-phenyltriazol-1-yl]acetamide
CID 49786914
N,N-diethyl-2-[5-[4-(4-methoxyphenyl)phenyl]-1-[(4-pentylphenyl)methyl]triazol-4-yl]ethanamine
CID 155526373
1-Benzyl-4-phenyl-5-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]triazole
CID 162646474
1-Benzyl-4-phenyl-5-[4-(5-pyrrolidin-1-ylpentoxy)phenyl]triazole
CID 162646972
Antiproliferative agent-7
CID 162648730
N,N-diethyl-3-[4-[5-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]triazol-4-yl]phenoxy]propan-1-amine
CID 162653776

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(3-benzyl-5-phenyltriazol-4-yl)phenoxy]pentyl]piperidine?
The IUPAC name of 1-[5-[4-(3-benzyl-5-phenyltriazol-4-yl)phenoxy]pentyl]piperidine (CID 162653299) is 1-[5-[4-(3-benzyl-5-phenyltriazol-4-yl)phenoxy]pentyl]piperidine.
What is the SMILES notation for 1-[5-[4-(3-benzyl-5-phenyltriazol-4-yl)phenoxy]pentyl]piperidine?
The canonical SMILES for 1-[5-[4-(3-benzyl-5-phenyltriazol-4-yl)phenoxy]pentyl]piperidine is c1ccc(Cn2nnc(-c3ccccc3)c2-c2ccc(OCCCCCN3CCCCC3)cc2)cc1.
What is the InChIKey of 1-[5-[4-(3-benzyl-5-phenyltriazol-4-yl)phenoxy]pentyl]piperidine?
The InChIKey is DACMIXXEXOSASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O/c1-5-13-26(14-6-1)25-35-31(30(32-33-35)27-15-7-2-8-16-27)28-17-19-29(20-18-28)36-24-12-4-11-23-34-21-9-3-10-22-34/h1-2,5-8,13-20H,3-4,9-12,21-25H2.
What are the key properties of 1-[5-[4-(3-benzyl-5-phenyltriazol-4-yl)phenoxy]pentyl]piperidine?
1-[5-[4-(3-benzyl-5-phenyltriazol-4-yl)phenoxy]pentyl]piperidine has a molecular weight of 480.66 g/mol, XLogP of 6.70, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(3-benzyl-5-phenyltriazol-4-yl)phenoxy]pentyl]piperidine is sourced from PubChem (CID 162653299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).