1-[4-(4-phenylmethoxyphenyl)butyl]triazole

C19H21N3O — CID 22733349

IUPAC1-[4-(4-phenylmethoxyphenyl)butyl]triazole
SMILESc1ccc(COc2ccc(CCCCn3ccnn3)cc2)cc1
InChIInChI=1S/C19H21N3O/c1-2-7-18(8-3-1)16-23-19-11-9-17(10-12-19)6-4-5-14-22-15-13-20-21-22/h1-3,7-13,15H,4-6,14,16H2
InChIKeyOSOVSDCVMIPXQC-UHFFFAOYSA-N
MW307.40 g/mol
LogP3.88
Rot. Bonds8

About 1-[4-(4-phenylmethoxyphenyl)butyl]triazole

1-[4-(4-phenylmethoxyphenyl)butyl]triazole (PubChem CID 22733349) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is 1-[4-(4-phenylmethoxyphenyl)butyl]triazole.

Molecular Properties

Compound Name1-[4-(4-phenylmethoxyphenyl)butyl]triazole
PubChem CID22733349
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Name1-[4-(4-phenylmethoxyphenyl)butyl]triazole
SMILESc1ccc(COc2ccc(CCCCn3ccnn3)cc2)cc1
InChIInChI=1S/C19H21N3O/c1-2-7-18(8-3-1)16-23-19-11-9-17(10-12-19)6-4-5-14-22-15-13-20-21-22/h1-3,7-13,15H,4-6,14,16H2
InChIKeyOSOVSDCVMIPXQC-UHFFFAOYSA-N
XLogP3.88
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.88
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-[4-(4-phenylmethoxyphenyl)butyl]triazole?
The IUPAC name of 1-[4-(4-phenylmethoxyphenyl)butyl]triazole (CID 22733349) is 1-[4-(4-phenylmethoxyphenyl)butyl]triazole.
What is the SMILES notation for 1-[4-(4-phenylmethoxyphenyl)butyl]triazole?
The canonical SMILES for 1-[4-(4-phenylmethoxyphenyl)butyl]triazole is c1ccc(COc2ccc(CCCCn3ccnn3)cc2)cc1.
What is the InChIKey of 1-[4-(4-phenylmethoxyphenyl)butyl]triazole?
The InChIKey is OSOVSDCVMIPXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O/c1-2-7-18(8-3-1)16-23-19-11-9-17(10-12-19)6-4-5-14-22-15-13-20-21-22/h1-3,7-13,15H,4-6,14,16H2.
What are the key properties of 1-[4-(4-phenylmethoxyphenyl)butyl]triazole?
1-[4-(4-phenylmethoxyphenyl)butyl]triazole has a molecular weight of 307.40 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-phenylmethoxyphenyl)butyl]triazole is sourced from PubChem (CID 22733349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).