3-[1-[4-(5-methylhexyl)phenyl]triazol-4-yl]pyridine

C20H24N4 — CID 139312462

IUPAC3-[1-[4-(5-methylhexyl)phenyl]triazol-4-yl]pyridine
SMILESCC(C)CCCCc1ccc(-n2cc(-c3cccnc3)nn2)cc1
InChIInChI=1S/C20H24N4/c1-16(2)6-3-4-7-17-9-11-19(12-10-17)24-15-20(22-23-24)18-8-5-13-21-14-18/h5,8-16H,3-4,6-7H2,1-2H3
InChIKeyPORAIFTYOIRJID-UHFFFAOYSA-N
MW320.44 g/mol
LogP4.70
Rot. Bonds7

About 3-[1-[4-(5-methylhexyl)phenyl]triazol-4-yl]pyridine

3-[1-[4-(5-methylhexyl)phenyl]triazol-4-yl]pyridine (PubChem CID 139312462) has the molecular formula C20H24N4 and a molecular weight of 320.44 g/mol. Its IUPAC name is 3-[1-[4-(5-methylhexyl)phenyl]triazol-4-yl]pyridine.

Molecular Properties

Compound Name3-[1-[4-(5-methylhexyl)phenyl]triazol-4-yl]pyridine
PubChem CID139312462
Molecular FormulaC20H24N4
Molecular Weight320.44 g/mol
Exact Mass320.20
IUPAC Name3-[1-[4-(5-methylhexyl)phenyl]triazol-4-yl]pyridine
SMILESCC(C)CCCCc1ccc(-n2cc(-c3cccnc3)nn2)cc1
InChIInChI=1S/C20H24N4/c1-16(2)6-3-4-7-17-9-11-19(12-10-17)24-15-20(22-23-24)18-8-5-13-21-14-18/h5,8-16H,3-4,6-7H2,1-2H3
InChIKeyPORAIFTYOIRJID-UHFFFAOYSA-N
XLogP4.70
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 54.70
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 3-[1-[4-(5-methylhexyl)phenyl]triazol-4-yl]pyridine?
The IUPAC name of 3-[1-[4-(5-methylhexyl)phenyl]triazol-4-yl]pyridine (CID 139312462) is 3-[1-[4-(5-methylhexyl)phenyl]triazol-4-yl]pyridine.
What is the SMILES notation for 3-[1-[4-(5-methylhexyl)phenyl]triazol-4-yl]pyridine?
The canonical SMILES for 3-[1-[4-(5-methylhexyl)phenyl]triazol-4-yl]pyridine is CC(C)CCCCc1ccc(-n2cc(-c3cccnc3)nn2)cc1.
What is the InChIKey of 3-[1-[4-(5-methylhexyl)phenyl]triazol-4-yl]pyridine?
The InChIKey is PORAIFTYOIRJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4/c1-16(2)6-3-4-7-17-9-11-19(12-10-17)24-15-20(22-23-24)18-8-5-13-21-14-18/h5,8-16H,3-4,6-7H2,1-2H3.
What are the key properties of 3-[1-[4-(5-methylhexyl)phenyl]triazol-4-yl]pyridine?
3-[1-[4-(5-methylhexyl)phenyl]triazol-4-yl]pyridine has a molecular weight of 320.44 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(5-methylhexyl)phenyl]triazol-4-yl]pyridine is sourced from PubChem (CID 139312462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).