1-hexyl-4-(2-methoxyphenyl)triazole

C15H21N3O — CID 135074918

IUPAC1-hexyl-4-(2-methoxyphenyl)triazole
SMILESCCCCCCn1cc(-c2ccccc2OC)nn1
InChIInChI=1S/C15H21N3O/c1-3-4-5-8-11-18-12-14(16-17-18)13-9-6-7-10-15(13)19-2/h6-7,9-10,12H,3-5,8,11H2,1-2H3
InChIKeyJLKQLURERQDONM-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.53
Rot. Bonds7

About 1-hexyl-4-(2-methoxyphenyl)triazole

1-hexyl-4-(2-methoxyphenyl)triazole (PubChem CID 135074918) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-hexyl-4-(2-methoxyphenyl)triazole.

Molecular Properties

Compound Name1-hexyl-4-(2-methoxyphenyl)triazole
PubChem CID135074918
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name1-hexyl-4-(2-methoxyphenyl)triazole
SMILESCCCCCCn1cc(-c2ccccc2OC)nn1
InChIInChI=1S/C15H21N3O/c1-3-4-5-8-11-18-12-14(16-17-18)13-9-6-7-10-15(13)19-2/h6-7,9-10,12H,3-5,8,11H2,1-2H3
InChIKeyJLKQLURERQDONM-UHFFFAOYSA-N
XLogP3.53
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.53
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-hexyl-4-(2-methoxyphenyl)triazole?
The IUPAC name of 1-hexyl-4-(2-methoxyphenyl)triazole (CID 135074918) is 1-hexyl-4-(2-methoxyphenyl)triazole.
What is the SMILES notation for 1-hexyl-4-(2-methoxyphenyl)triazole?
The canonical SMILES for 1-hexyl-4-(2-methoxyphenyl)triazole is CCCCCCn1cc(-c2ccccc2OC)nn1.
What is the InChIKey of 1-hexyl-4-(2-methoxyphenyl)triazole?
The InChIKey is JLKQLURERQDONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-3-4-5-8-11-18-12-14(16-17-18)13-9-6-7-10-15(13)19-2/h6-7,9-10,12H,3-5,8,11H2,1-2H3.
What are the key properties of 1-hexyl-4-(2-methoxyphenyl)triazole?
1-hexyl-4-(2-methoxyphenyl)triazole has a molecular weight of 259.35 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-4-(2-methoxyphenyl)triazole is sourced from PubChem (CID 135074918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).