1-[3-[4-(2-methylpropyl)phenoxy]propyl]triazole

C15H21N3O — CID 20774145

IUPAC1-[3-[4-(2-methylpropyl)phenoxy]propyl]triazole
SMILESCC(C)Cc1ccc(OCCCn2ccnn2)cc1
InChIInChI=1S/C15H21N3O/c1-13(2)12-14-4-6-15(7-5-14)19-11-3-9-18-10-8-16-17-18/h4-8,10,13H,3,9,11-12H2,1-2H3
InChIKeyRLKHIBCNNPYNAC-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.95
Rot. Bonds7

About 1-[3-[4-(2-methylpropyl)phenoxy]propyl]triazole

1-[3-[4-(2-methylpropyl)phenoxy]propyl]triazole (PubChem CID 20774145) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-[3-[4-(2-methylpropyl)phenoxy]propyl]triazole.

Molecular Properties

Compound Name1-[3-[4-(2-methylpropyl)phenoxy]propyl]triazole
PubChem CID20774145
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name1-[3-[4-(2-methylpropyl)phenoxy]propyl]triazole
SMILESCC(C)Cc1ccc(OCCCn2ccnn2)cc1
InChIInChI=1S/C15H21N3O/c1-13(2)12-14-4-6-15(7-5-14)19-11-3-9-18-10-8-16-17-18/h4-8,10,13H,3,9,11-12H2,1-2H3
InChIKeyRLKHIBCNNPYNAC-UHFFFAOYSA-N
XLogP2.95
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 ≤ 52.95
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-[4-(2-methylpropyl)phenoxy]propyl]triazole?
The IUPAC name of 1-[3-[4-(2-methylpropyl)phenoxy]propyl]triazole (CID 20774145) is 1-[3-[4-(2-methylpropyl)phenoxy]propyl]triazole.
What is the SMILES notation for 1-[3-[4-(2-methylpropyl)phenoxy]propyl]triazole?
The canonical SMILES for 1-[3-[4-(2-methylpropyl)phenoxy]propyl]triazole is CC(C)Cc1ccc(OCCCn2ccnn2)cc1.
What is the InChIKey of 1-[3-[4-(2-methylpropyl)phenoxy]propyl]triazole?
The InChIKey is RLKHIBCNNPYNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-13(2)12-14-4-6-15(7-5-14)19-11-3-9-18-10-8-16-17-18/h4-8,10,13H,3,9,11-12H2,1-2H3.
What are the key properties of 1-[3-[4-(2-methylpropyl)phenoxy]propyl]triazole?
1-[3-[4-(2-methylpropyl)phenoxy]propyl]triazole has a molecular weight of 259.35 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2-methylpropyl)phenoxy]propyl]triazole is sourced from PubChem (CID 20774145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).