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

C31H37N5O — CID 10278394

IUPAC1-methyl-4-[5-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]pentyl]piperazine
SMILESCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCCCCN1CCN(C)CC1
InChIInChI=1S/C31H37N5O/c1-25-32-33-31(28-17-15-27(16-18-28)26-11-5-3-6-12-26)36(25)29-13-7-8-14-30(29)37-24-10-4-9-19-35-22-20-34(2)21-23-35/h3,5-8,11-18H,4,9-10,19-24H2,1-2H3
InChIKeyQGMMODBBVFVJMR-UHFFFAOYSA-N
MW495.67 g/mol
LogP5.71
Rot. Bonds10

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

1-methyl-4-[5-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]pentyl]piperazine (PubChem CID 10278394) has the molecular formula C31H37N5O and a molecular weight of 495.67 g/mol. Its IUPAC name is 1-methyl-4-[5-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]pentyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[5-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]pentyl]piperazine
PubChem CID10278394
Molecular FormulaC31H37N5O
Molecular Weight495.67 g/mol
Exact Mass495.30
IUPAC Name1-methyl-4-[5-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]pentyl]piperazine
SMILESCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCCCCN1CCN(C)CC1
InChIInChI=1S/C31H37N5O/c1-25-32-33-31(28-17-15-27(16-18-28)26-11-5-3-6-12-26)36(25)29-13-7-8-14-30(29)37-24-10-4-9-19-35-22-20-34(2)21-23-35/h3,5-8,11-18H,4,9-10,19-24H2,1-2H3
InChIKeyQGMMODBBVFVJMR-UHFFFAOYSA-N
XLogP5.71
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.67
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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
2-Methoxy-5-[3-(methoxymethyl)-5-[4-(2-methoxyphenyl)phenyl]-1,2,4-triazol-4-yl]pyridine
CID 44577937
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
{4-[[4-(2-Methoxy-phenyl)-piperazin-1-yl]-(1-phenethyl-1H-tetrazol-5-yl)-methyl]-phenyl}-dimethyl-amine
CID 3210523
3-Biphenyl-4-yl-4-(4-methoxy-phenyl)-5-methyl-4H-[1,2,4]triazole
CID 4353841
1-(2-Methoxy-phenyl)-4-[(1-phenethyl-1H-tetrazol-5-yl)-phenyl-methyl]-piperazine
CID 9549369

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[5-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]pentyl]piperazine?
The IUPAC name of 1-methyl-4-[5-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]pentyl]piperazine (CID 10278394) is 1-methyl-4-[5-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]pentyl]piperazine.
What is the SMILES notation for 1-methyl-4-[5-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]pentyl]piperazine?
The canonical SMILES for 1-methyl-4-[5-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]pentyl]piperazine is Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCCCCN1CCN(C)CC1.
What is the InChIKey of 1-methyl-4-[5-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]pentyl]piperazine?
The InChIKey is QGMMODBBVFVJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O/c1-25-32-33-31(28-17-15-27(16-18-28)26-11-5-3-6-12-26)36(25)29-13-7-8-14-30(29)37-24-10-4-9-19-35-22-20-34(2)21-23-35/h3,5-8,11-18H,4,9-10,19-24H2,1-2H3.
What are the key properties of 1-methyl-4-[5-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]pentyl]piperazine?
1-methyl-4-[5-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]pentyl]piperazine has a molecular weight of 495.67 g/mol, XLogP of 5.71, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[5-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]pentyl]piperazine is sourced from PubChem (CID 10278394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).