1-[6-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperidine

C32H38N4O — CID 10206901

IUPAC1-[6-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperidine
SMILESCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCCCCCN1CCCCC1
InChIInChI=1S/C32H38N4O/c1-26-33-34-32(29-20-18-28(19-21-29)27-14-6-4-7-15-27)36(26)30-16-8-9-17-31(30)37-25-13-3-2-10-22-35-23-11-5-12-24-35/h4,6-9,14-21H,2-3,5,10-13,22-25H2,1H3
InChIKeyBWRRQRJOQYKKBG-UHFFFAOYSA-N
MW494.68 g/mol
LogP7.33
Rot. Bonds11

About 1-[6-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperidine

1-[6-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperidine (PubChem CID 10206901) has the molecular formula C32H38N4O and a molecular weight of 494.68 g/mol. Its IUPAC name is 1-[6-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperidine.

Molecular Properties

Compound Name1-[6-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperidine
PubChem CID10206901
Molecular FormulaC32H38N4O
Molecular Weight494.68 g/mol
Exact Mass494.30
IUPAC Name1-[6-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperidine
SMILESCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCCCCCN1CCCCC1
InChIInChI=1S/C32H38N4O/c1-26-33-34-32(29-20-18-28(19-21-29)27-14-6-4-7-15-27)36(26)30-16-8-9-17-31(30)37-25-13-3-2-10-22-35-23-11-5-12-24-35/h4,6-9,14-21H,2-3,5,10-13,22-25H2,1H3
InChIKeyBWRRQRJOQYKKBG-UHFFFAOYSA-N
XLogP7.33
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.68
LogP ≤ 57.33
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

4H-1,2,4-Triazole, 3-[1,1'-biphenyl]-4-yl-4-(2-methoxyphenyl)-5-methyl-
CID 5034737
3-[2-(2-Fluoroethoxy)phenyl]-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane
CID 142573384
3-(2-Ethoxyphenyl)-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane
CID 142573395
3-[4-[5-butyl-1-[4-(4-methylphenyl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine
CID 166626055
3-[4-[5-butyl-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine
CID 166626201
3-[4-[5-butyl-1-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine
CID 166631239
3-[4-[5-butyl-1-[4-(4-methoxyphenyl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine
CID 166633987
3-(4-Ethoxy-phenyl)-4,5-diphenyl-4H-[1,2,4]triazole
CID 798145
4-(4-ethoxyphenyl)-3,5-diphenyl-4H-1,2,4-triazole
CID 798454
3-Biphenyl-4-yl-4-(4-methoxy-phenyl)-5-methyl-4H-[1,2,4]triazole
CID 4353841
1-{7-[2-(3-Biphenyl-4-yl-5-methyl-[1,2,4]triazol-4-yl)-phenoxy]-heptyl}-4-methyl-piperazine
CID 10142915
{4-[2-(3-Biphenyl-4-yl-5-methyl-[1,2,4]triazol-4-yl)-3-methyl-phenoxymethyl]-phenyl}-(4-methyl-piperazin-1-yl)-methanone
CID 10144208

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperidine?
The IUPAC name of 1-[6-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperidine (CID 10206901) is 1-[6-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperidine.
What is the SMILES notation for 1-[6-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperidine?
The canonical SMILES for 1-[6-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperidine is Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCCCCCN1CCCCC1.
What is the InChIKey of 1-[6-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperidine?
The InChIKey is BWRRQRJOQYKKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O/c1-26-33-34-32(29-20-18-28(19-21-29)27-14-6-4-7-15-27)36(26)30-16-8-9-17-31(30)37-25-13-3-2-10-22-35-23-11-5-12-24-35/h4,6-9,14-21H,2-3,5,10-13,22-25H2,1H3.
What are the key properties of 1-[6-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperidine?
1-[6-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperidine has a molecular weight of 494.68 g/mol, XLogP of 7.33, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperidine is sourced from PubChem (CID 10206901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).