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

C18H27N3O — CID 59154760

IUPAC1-[4-(5,5-dimethylhexyl)phenyl]-4-(methoxymethyl)triazole
SMILESCOCc1cn(-c2ccc(CCCCC(C)(C)C)cc2)nn1
InChIInChI=1S/C18H27N3O/c1-18(2,3)12-6-5-7-15-8-10-17(11-9-15)21-13-16(14-22-4)19-20-21/h8-11,13H,5-7,12,14H2,1-4H3
InChIKeyYOPPHGGBHSEGTQ-UHFFFAOYSA-N
MW301.43 g/mol
LogP4.17
Rot. Bonds7

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

1-[4-(5,5-dimethylhexyl)phenyl]-4-(methoxymethyl)triazole (PubChem CID 59154760) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is 1-[4-(5,5-dimethylhexyl)phenyl]-4-(methoxymethyl)triazole.

Molecular Properties

Compound Name1-[4-(5,5-dimethylhexyl)phenyl]-4-(methoxymethyl)triazole
PubChem CID59154760
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name1-[4-(5,5-dimethylhexyl)phenyl]-4-(methoxymethyl)triazole
SMILESCOCc1cn(-c2ccc(CCCCC(C)(C)C)cc2)nn1
InChIInChI=1S/C18H27N3O/c1-18(2,3)12-6-5-7-15-8-10-17(11-9-15)21-13-16(14-22-4)19-20-21/h8-11,13H,5-7,12,14H2,1-4H3
InChIKeyYOPPHGGBHSEGTQ-UHFFFAOYSA-N
XLogP4.17
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 54.17
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-(5,5-dimethylhexyl)phenyl]-4-(methoxymethyl)triazole?
The IUPAC name of 1-[4-(5,5-dimethylhexyl)phenyl]-4-(methoxymethyl)triazole (CID 59154760) is 1-[4-(5,5-dimethylhexyl)phenyl]-4-(methoxymethyl)triazole.
What is the SMILES notation for 1-[4-(5,5-dimethylhexyl)phenyl]-4-(methoxymethyl)triazole?
The canonical SMILES for 1-[4-(5,5-dimethylhexyl)phenyl]-4-(methoxymethyl)triazole is COCc1cn(-c2ccc(CCCCC(C)(C)C)cc2)nn1.
What is the InChIKey of 1-[4-(5,5-dimethylhexyl)phenyl]-4-(methoxymethyl)triazole?
The InChIKey is YOPPHGGBHSEGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O/c1-18(2,3)12-6-5-7-15-8-10-17(11-9-15)21-13-16(14-22-4)19-20-21/h8-11,13H,5-7,12,14H2,1-4H3.
What are the key properties of 1-[4-(5,5-dimethylhexyl)phenyl]-4-(methoxymethyl)triazole?
1-[4-(5,5-dimethylhexyl)phenyl]-4-(methoxymethyl)triazole has a molecular weight of 301.43 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5,5-dimethylhexyl)phenyl]-4-(methoxymethyl)triazole is sourced from PubChem (CID 59154760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).