3-(4-butoxyphenyl)-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole

C25H25N3O — CID 3133345

IUPAC3-(4-butoxyphenyl)-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole
SMILESCCCCOc1ccc(-c2nnc(-c3ccc(C)cc3)n2-c2ccccc2)cc1
InChIInChI=1S/C25H25N3O/c1-3-4-18-29-23-16-14-21(15-17-23)25-27-26-24(20-12-10-19(2)11-13-20)28(25)22-8-6-5-7-9-22/h5-17H,3-4,18H2,1-2H3
InChIKeyNYLLKNVBHBYALG-UHFFFAOYSA-N
MW383.50 g/mol
LogP6.09
Rot. Bonds7

About 3-(4-butoxyphenyl)-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole

3-(4-butoxyphenyl)-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole (PubChem CID 3133345) has the molecular formula C25H25N3O and a molecular weight of 383.50 g/mol. Its IUPAC name is 3-(4-butoxyphenyl)-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-butoxyphenyl)-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole
PubChem CID3133345
Molecular FormulaC25H25N3O
Molecular Weight383.50 g/mol
Exact Mass383.20
IUPAC Name3-(4-butoxyphenyl)-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole
SMILESCCCCOc1ccc(-c2nnc(-c3ccc(C)cc3)n2-c2ccccc2)cc1
InChIInChI=1S/C25H25N3O/c1-3-4-18-29-23-16-14-21(15-17-23)25-27-26-24(20-12-10-19(2)11-13-20)28(25)22-8-6-5-7-9-22/h5-17H,3-4,18H2,1-2H3
InChIKeyNYLLKNVBHBYALG-UHFFFAOYSA-N
XLogP6.09
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.50
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

PS-13 C-11
CID 138320044
Asp-6537
CID 9922739
2-{3-[(E)-2-(4-methoxyphenyl)ethenyl]-1-phenyl-1H-1,2,4-triazol-5-yl}phenol
CID 135437607
3-(Benzylthio)-5-(phenoxymethyl)-4-phenyl-4H-1,2,4-triazole
CID 1162727
4-(4-Ethoxyphenyl)-3-(4-methoxyphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 1424828
3-Methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazole
CID 2951933
4H-1,2,4-Triazole, 3-[1,1'-biphenyl]-4-yl-4-(2-methoxyphenyl)-5-methyl-
CID 5034737
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-(4-chlorophenyl)phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine
CID 166630596
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

Frequently Asked Questions

What is the IUPAC name of 3-(4-butoxyphenyl)-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-(4-butoxyphenyl)-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole (CID 3133345) is 3-(4-butoxyphenyl)-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-(4-butoxyphenyl)-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-(4-butoxyphenyl)-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole is CCCCOc1ccc(-c2nnc(-c3ccc(C)cc3)n2-c2ccccc2)cc1.
What is the InChIKey of 3-(4-butoxyphenyl)-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole?
The InChIKey is NYLLKNVBHBYALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O/c1-3-4-18-29-23-16-14-21(15-17-23)25-27-26-24(20-12-10-19(2)11-13-20)28(25)22-8-6-5-7-9-22/h5-17H,3-4,18H2,1-2H3.
What are the key properties of 3-(4-butoxyphenyl)-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole?
3-(4-butoxyphenyl)-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole has a molecular weight of 383.50 g/mol, XLogP of 6.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butoxyphenyl)-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 3133345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).