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

C13H17N3O — CID 11458899

IUPAC1-[4-(4-methoxyphenyl)butyl]triazole
SMILESCOc1ccc(CCCCn2ccnn2)cc1
InChIInChI=1S/C13H17N3O/c1-17-13-7-5-12(6-8-13)4-2-3-10-16-11-9-14-15-16/h5-9,11H,2-4,10H2,1H3
InChIKeyZYUHZPYEOXDBCJ-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.31
Rot. Bonds6

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

1-[4-(4-methoxyphenyl)butyl]triazole (PubChem CID 11458899) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 1-[4-(4-methoxyphenyl)butyl]triazole.

Molecular Properties

Compound Name1-[4-(4-methoxyphenyl)butyl]triazole
PubChem CID11458899
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name1-[4-(4-methoxyphenyl)butyl]triazole
SMILESCOc1ccc(CCCCn2ccnn2)cc1
InChIInChI=1S/C13H17N3O/c1-17-13-7-5-12(6-8-13)4-2-3-10-16-11-9-14-15-16/h5-9,11H,2-4,10H2,1H3
InChIKeyZYUHZPYEOXDBCJ-UHFFFAOYSA-N
XLogP2.31
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.31
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-methoxyphenyl)butyl]triazole?
The IUPAC name of 1-[4-(4-methoxyphenyl)butyl]triazole (CID 11458899) is 1-[4-(4-methoxyphenyl)butyl]triazole.
What is the SMILES notation for 1-[4-(4-methoxyphenyl)butyl]triazole?
The canonical SMILES for 1-[4-(4-methoxyphenyl)butyl]triazole is COc1ccc(CCCCn2ccnn2)cc1.
What is the InChIKey of 1-[4-(4-methoxyphenyl)butyl]triazole?
The InChIKey is ZYUHZPYEOXDBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-17-13-7-5-12(6-8-13)4-2-3-10-16-11-9-14-15-16/h5-9,11H,2-4,10H2,1H3.
What are the key properties of 1-[4-(4-methoxyphenyl)butyl]triazole?
1-[4-(4-methoxyphenyl)butyl]triazole has a molecular weight of 231.30 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxyphenyl)butyl]triazole is sourced from PubChem (CID 11458899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).