1-[4-(5,5-dimethylhexyl)phenyl]triazole

C16H23N3 — CID 59154632

IUPAC1-[4-(5,5-dimethylhexyl)phenyl]triazole
SMILESCC(C)(C)CCCCc1ccc(-n2ccnn2)cc1
InChIInChI=1S/C16H23N3/c1-16(2,3)11-5-4-6-14-7-9-15(10-8-14)19-13-12-17-18-19/h7-10,12-13H,4-6,11H2,1-3H3
InChIKeyNJEOUUBQMXTKSI-UHFFFAOYSA-N
MW257.38 g/mol
LogP4.03
Rot. Bonds5

About 1-[4-(5,5-dimethylhexyl)phenyl]triazole

1-[4-(5,5-dimethylhexyl)phenyl]triazole (PubChem CID 59154632) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is 1-[4-(5,5-dimethylhexyl)phenyl]triazole.

Molecular Properties

Compound Name1-[4-(5,5-dimethylhexyl)phenyl]triazole
PubChem CID59154632
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC Name1-[4-(5,5-dimethylhexyl)phenyl]triazole
SMILESCC(C)(C)CCCCc1ccc(-n2ccnn2)cc1
InChIInChI=1S/C16H23N3/c1-16(2,3)11-5-4-6-14-7-9-15(10-8-14)19-13-12-17-18-19/h7-10,12-13H,4-6,11H2,1-3H3
InChIKeyNJEOUUBQMXTKSI-UHFFFAOYSA-N
XLogP4.03
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(5,5-dimethylhexyl)phenyl]triazole?
The IUPAC name of 1-[4-(5,5-dimethylhexyl)phenyl]triazole (CID 59154632) is 1-[4-(5,5-dimethylhexyl)phenyl]triazole.
What is the SMILES notation for 1-[4-(5,5-dimethylhexyl)phenyl]triazole?
The canonical SMILES for 1-[4-(5,5-dimethylhexyl)phenyl]triazole is CC(C)(C)CCCCc1ccc(-n2ccnn2)cc1.
What is the InChIKey of 1-[4-(5,5-dimethylhexyl)phenyl]triazole?
The InChIKey is NJEOUUBQMXTKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3/c1-16(2,3)11-5-4-6-14-7-9-15(10-8-14)19-13-12-17-18-19/h7-10,12-13H,4-6,11H2,1-3H3.
What are the key properties of 1-[4-(5,5-dimethylhexyl)phenyl]triazole?
1-[4-(5,5-dimethylhexyl)phenyl]triazole has a molecular weight of 257.38 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5,5-dimethylhexyl)phenyl]triazole is sourced from PubChem (CID 59154632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).