1-[(3-methoxyphenyl)methyl]-4-(4-pentylphenyl)triazole

C21H25N3O — CID 24789346

IUPAC1-[(3-methoxyphenyl)methyl]-4-(4-pentylphenyl)triazole
SMILESCCCCCc1ccc(-c2cn(Cc3cccc(OC)c3)nn2)cc1
InChIInChI=1S/C21H25N3O/c1-3-4-5-7-17-10-12-19(13-11-17)21-16-24(23-22-21)15-18-8-6-9-20(14-18)25-2/h6,8-14,16H,3-5,7,15H2,1-2H3
InChIKeyRQIKUZKJPUZMTN-UHFFFAOYSA-N
MW335.45 g/mol
LogP4.73
Rot. Bonds8

About 1-[(3-methoxyphenyl)methyl]-4-(4-pentylphenyl)triazole

1-[(3-methoxyphenyl)methyl]-4-(4-pentylphenyl)triazole (PubChem CID 24789346) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-4-(4-pentylphenyl)triazole.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-4-(4-pentylphenyl)triazole
PubChem CID24789346
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Name1-[(3-methoxyphenyl)methyl]-4-(4-pentylphenyl)triazole
SMILESCCCCCc1ccc(-c2cn(Cc3cccc(OC)c3)nn2)cc1
InChIInChI=1S/C21H25N3O/c1-3-4-5-7-17-10-12-19(13-11-17)21-16-24(23-22-21)15-18-8-6-9-20(14-18)25-2/h6,8-14,16H,3-5,7,15H2,1-2H3
InChIKeyRQIKUZKJPUZMTN-UHFFFAOYSA-N
XLogP4.73
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.73
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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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-4-(4-pentylphenyl)triazole?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-4-(4-pentylphenyl)triazole (CID 24789346) is 1-[(3-methoxyphenyl)methyl]-4-(4-pentylphenyl)triazole.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-4-(4-pentylphenyl)triazole?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-4-(4-pentylphenyl)triazole is CCCCCc1ccc(-c2cn(Cc3cccc(OC)c3)nn2)cc1.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-4-(4-pentylphenyl)triazole?
The InChIKey is RQIKUZKJPUZMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O/c1-3-4-5-7-17-10-12-19(13-11-17)21-16-24(23-22-21)15-18-8-6-9-20(14-18)25-2/h6,8-14,16H,3-5,7,15H2,1-2H3.
What are the key properties of 1-[(3-methoxyphenyl)methyl]-4-(4-pentylphenyl)triazole?
1-[(3-methoxyphenyl)methyl]-4-(4-pentylphenyl)triazole has a molecular weight of 335.45 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]-4-(4-pentylphenyl)triazole is sourced from PubChem (CID 24789346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).