1-(4-butoxyphenyl)triazole

C12H15N3O — CID 13106117

IUPAC1-(4-butoxyphenyl)triazole
SMILESCCCCOc1ccc(-n2ccnn2)cc1
InChIInChI=1S/C12H15N3O/c1-2-3-10-16-12-6-4-11(5-7-12)15-9-8-13-14-15/h4-9H,2-3,10H2,1H3
InChIKeyIHVJAUDTUYGUNZ-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.45
Rot. Bonds5

About 1-(4-butoxyphenyl)triazole

1-(4-butoxyphenyl)triazole (PubChem CID 13106117) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 1-(4-butoxyphenyl)triazole.

Molecular Properties

Compound Name1-(4-butoxyphenyl)triazole
PubChem CID13106117
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name1-(4-butoxyphenyl)triazole
SMILESCCCCOc1ccc(-n2ccnn2)cc1
InChIInChI=1S/C12H15N3O/c1-2-3-10-16-12-6-4-11(5-7-12)15-9-8-13-14-15/h4-9H,2-3,10H2,1H3
InChIKeyIHVJAUDTUYGUNZ-UHFFFAOYSA-N
XLogP2.45
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.45
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-butoxyphenyl)triazole?
The IUPAC name of 1-(4-butoxyphenyl)triazole (CID 13106117) is 1-(4-butoxyphenyl)triazole.
What is the SMILES notation for 1-(4-butoxyphenyl)triazole?
The canonical SMILES for 1-(4-butoxyphenyl)triazole is CCCCOc1ccc(-n2ccnn2)cc1.
What is the InChIKey of 1-(4-butoxyphenyl)triazole?
The InChIKey is IHVJAUDTUYGUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-2-3-10-16-12-6-4-11(5-7-12)15-9-8-13-14-15/h4-9H,2-3,10H2,1H3.
What are the key properties of 1-(4-butoxyphenyl)triazole?
1-(4-butoxyphenyl)triazole has a molecular weight of 217.27 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxyphenyl)triazole is sourced from PubChem (CID 13106117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).