1-[(4-methylphenyl)methyl]-4-(4-pentylphenyl)triazole

C21H25N3 — CID 24789341

IUPAC1-[(4-methylphenyl)methyl]-4-(4-pentylphenyl)triazole
SMILESCCCCCc1ccc(-c2cn(Cc3ccc(C)cc3)nn2)cc1
InChIInChI=1S/C21H25N3/c1-3-4-5-6-18-11-13-20(14-12-18)21-16-24(23-22-21)15-19-9-7-17(2)8-10-19/h7-14,16H,3-6,15H2,1-2H3
InChIKeyYNKKLSDTLFHWMC-UHFFFAOYSA-N
MW319.45 g/mol
LogP5.03
Rot. Bonds7

About 1-[(4-methylphenyl)methyl]-4-(4-pentylphenyl)triazole

1-[(4-methylphenyl)methyl]-4-(4-pentylphenyl)triazole (PubChem CID 24789341) has the molecular formula C21H25N3 and a molecular weight of 319.45 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-4-(4-pentylphenyl)triazole.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]-4-(4-pentylphenyl)triazole
PubChem CID24789341
Molecular FormulaC21H25N3
Molecular Weight319.45 g/mol
Exact Mass319.20
IUPAC Name1-[(4-methylphenyl)methyl]-4-(4-pentylphenyl)triazole
SMILESCCCCCc1ccc(-c2cn(Cc3ccc(C)cc3)nn2)cc1
InChIInChI=1S/C21H25N3/c1-3-4-5-6-18-11-13-20(14-12-18)21-16-24(23-22-21)15-19-9-7-17(2)8-10-19/h7-14,16H,3-6,15H2,1-2H3
InChIKeyYNKKLSDTLFHWMC-UHFFFAOYSA-N
XLogP5.03
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.45
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[(4-methylphenyl)methyl]-4-(4-pentylphenyl)triazole?
The IUPAC name of 1-[(4-methylphenyl)methyl]-4-(4-pentylphenyl)triazole (CID 24789341) is 1-[(4-methylphenyl)methyl]-4-(4-pentylphenyl)triazole.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]-4-(4-pentylphenyl)triazole?
The canonical SMILES for 1-[(4-methylphenyl)methyl]-4-(4-pentylphenyl)triazole is CCCCCc1ccc(-c2cn(Cc3ccc(C)cc3)nn2)cc1.
What is the InChIKey of 1-[(4-methylphenyl)methyl]-4-(4-pentylphenyl)triazole?
The InChIKey is YNKKLSDTLFHWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3/c1-3-4-5-6-18-11-13-20(14-12-18)21-16-24(23-22-21)15-19-9-7-17(2)8-10-19/h7-14,16H,3-6,15H2,1-2H3.
What are the key properties of 1-[(4-methylphenyl)methyl]-4-(4-pentylphenyl)triazole?
1-[(4-methylphenyl)methyl]-4-(4-pentylphenyl)triazole has a molecular weight of 319.45 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]-4-(4-pentylphenyl)triazole is sourced from PubChem (CID 24789341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).