2-[1-[4-(5,5-dimethylhexyl)phenyl]triazol-4-yl]pyridine

C21H26N4 — CID 59154747

IUPAC2-[1-[4-(5,5-dimethylhexyl)phenyl]triazol-4-yl]pyridine
SMILESCC(C)(C)CCCCc1ccc(-n2cc(-c3ccccn3)nn2)cc1
InChIInChI=1S/C21H26N4/c1-21(2,3)14-6-4-8-17-10-12-18(13-11-17)25-16-20(23-24-25)19-9-5-7-15-22-19/h5,7,9-13,15-16H,4,6,8,14H2,1-3H3
InChIKeyFDUBVLIUYWLYFF-UHFFFAOYSA-N
MW334.47 g/mol
LogP5.09
Rot. Bonds6

About 2-[1-[4-(5,5-dimethylhexyl)phenyl]triazol-4-yl]pyridine

2-[1-[4-(5,5-dimethylhexyl)phenyl]triazol-4-yl]pyridine (PubChem CID 59154747) has the molecular formula C21H26N4 and a molecular weight of 334.47 g/mol. Its IUPAC name is 2-[1-[4-(5,5-dimethylhexyl)phenyl]triazol-4-yl]pyridine.

Molecular Properties

Compound Name2-[1-[4-(5,5-dimethylhexyl)phenyl]triazol-4-yl]pyridine
PubChem CID59154747
Molecular FormulaC21H26N4
Molecular Weight334.47 g/mol
Exact Mass334.22
IUPAC Name2-[1-[4-(5,5-dimethylhexyl)phenyl]triazol-4-yl]pyridine
SMILESCC(C)(C)CCCCc1ccc(-n2cc(-c3ccccn3)nn2)cc1
InChIInChI=1S/C21H26N4/c1-21(2,3)14-6-4-8-17-10-12-18(13-11-17)25-16-20(23-24-25)19-9-5-7-15-22-19/h5,7,9-13,15-16H,4,6,8,14H2,1-3H3
InChIKeyFDUBVLIUYWLYFF-UHFFFAOYSA-N
XLogP5.09
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.47
LogP ≤ 55.09
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 2-[1-[4-(5,5-dimethylhexyl)phenyl]triazol-4-yl]pyridine?
The IUPAC name of 2-[1-[4-(5,5-dimethylhexyl)phenyl]triazol-4-yl]pyridine (CID 59154747) is 2-[1-[4-(5,5-dimethylhexyl)phenyl]triazol-4-yl]pyridine.
What is the SMILES notation for 2-[1-[4-(5,5-dimethylhexyl)phenyl]triazol-4-yl]pyridine?
The canonical SMILES for 2-[1-[4-(5,5-dimethylhexyl)phenyl]triazol-4-yl]pyridine is CC(C)(C)CCCCc1ccc(-n2cc(-c3ccccn3)nn2)cc1.
What is the InChIKey of 2-[1-[4-(5,5-dimethylhexyl)phenyl]triazol-4-yl]pyridine?
The InChIKey is FDUBVLIUYWLYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4/c1-21(2,3)14-6-4-8-17-10-12-18(13-11-17)25-16-20(23-24-25)19-9-5-7-15-22-19/h5,7,9-13,15-16H,4,6,8,14H2,1-3H3.
What are the key properties of 2-[1-[4-(5,5-dimethylhexyl)phenyl]triazol-4-yl]pyridine?
2-[1-[4-(5,5-dimethylhexyl)phenyl]triazol-4-yl]pyridine has a molecular weight of 334.47 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(5,5-dimethylhexyl)phenyl]triazol-4-yl]pyridine is sourced from PubChem (CID 59154747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).