4-(5-hexylthiophen-2-yl)-2-(4-methylphenyl)-6-(5-methyl-1H-1,2,4-triazol-3-yl)pyridine

C25H28N4S — CID 71217085

IUPAC4-(5-hexylthiophen-2-yl)-2-(4-methylphenyl)-6-(5-methyl-1H-1,2,4-triazol-3-yl)pyridine
SMILESCCCCCCc1ccc(-c2cc(-c3ccc(C)cc3)nc(-c3n[nH]c(C)n3)c2)s1
InChIInChI=1S/C25H28N4S/c1-4-5-6-7-8-21-13-14-24(30-21)20-15-22(19-11-9-17(2)10-12-19)27-23(16-20)25-26-18(3)28-29-25/h9-16H,4-8H2,1-3H3,(H,26,28,29)
InChIKeyRCVQTZMORBNOBH-UHFFFAOYSA-N
MW416.59 g/mol
LogP7.00
Rot. Bonds8

About 4-(5-hexylthiophen-2-yl)-2-(4-methylphenyl)-6-(5-methyl-1H-1,2,4-triazol-3-yl)pyridine

4-(5-hexylthiophen-2-yl)-2-(4-methylphenyl)-6-(5-methyl-1H-1,2,4-triazol-3-yl)pyridine (PubChem CID 71217085) has the molecular formula C25H28N4S and a molecular weight of 416.59 g/mol. Its IUPAC name is 4-(5-hexylthiophen-2-yl)-2-(4-methylphenyl)-6-(5-methyl-1H-1,2,4-triazol-3-yl)pyridine.

Molecular Properties

Compound Name4-(5-hexylthiophen-2-yl)-2-(4-methylphenyl)-6-(5-methyl-1H-1,2,4-triazol-3-yl)pyridine
PubChem CID71217085
Molecular FormulaC25H28N4S
Molecular Weight416.59 g/mol
Exact Mass416.20
IUPAC Name4-(5-hexylthiophen-2-yl)-2-(4-methylphenyl)-6-(5-methyl-1H-1,2,4-triazol-3-yl)pyridine
SMILESCCCCCCc1ccc(-c2cc(-c3ccc(C)cc3)nc(-c3n[nH]c(C)n3)c2)s1
InChIInChI=1S/C25H28N4S/c1-4-5-6-7-8-21-13-14-24(30-21)20-15-22(19-11-9-17(2)10-12-19)27-23(16-20)25-26-18(3)28-29-25/h9-16H,4-8H2,1-3H3,(H,26,28,29)
InChIKeyRCVQTZMORBNOBH-UHFFFAOYSA-N
XLogP7.00
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.59
LogP ≤ 57.00
H-Bond Donors ≤ 51
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 4-(5-hexylthiophen-2-yl)-2-(4-methylphenyl)-6-(5-methyl-1H-1,2,4-triazol-3-yl)pyridine?
The IUPAC name of 4-(5-hexylthiophen-2-yl)-2-(4-methylphenyl)-6-(5-methyl-1H-1,2,4-triazol-3-yl)pyridine (CID 71217085) is 4-(5-hexylthiophen-2-yl)-2-(4-methylphenyl)-6-(5-methyl-1H-1,2,4-triazol-3-yl)pyridine.
What is the SMILES notation for 4-(5-hexylthiophen-2-yl)-2-(4-methylphenyl)-6-(5-methyl-1H-1,2,4-triazol-3-yl)pyridine?
The canonical SMILES for 4-(5-hexylthiophen-2-yl)-2-(4-methylphenyl)-6-(5-methyl-1H-1,2,4-triazol-3-yl)pyridine is CCCCCCc1ccc(-c2cc(-c3ccc(C)cc3)nc(-c3n[nH]c(C)n3)c2)s1.
What is the InChIKey of 4-(5-hexylthiophen-2-yl)-2-(4-methylphenyl)-6-(5-methyl-1H-1,2,4-triazol-3-yl)pyridine?
The InChIKey is RCVQTZMORBNOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4S/c1-4-5-6-7-8-21-13-14-24(30-21)20-15-22(19-11-9-17(2)10-12-19)27-23(16-20)25-26-18(3)28-29-25/h9-16H,4-8H2,1-3H3,(H,26,28,29).
What are the key properties of 4-(5-hexylthiophen-2-yl)-2-(4-methylphenyl)-6-(5-methyl-1H-1,2,4-triazol-3-yl)pyridine?
4-(5-hexylthiophen-2-yl)-2-(4-methylphenyl)-6-(5-methyl-1H-1,2,4-triazol-3-yl)pyridine has a molecular weight of 416.59 g/mol, XLogP of 7.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-hexylthiophen-2-yl)-2-(4-methylphenyl)-6-(5-methyl-1H-1,2,4-triazol-3-yl)pyridine is sourced from PubChem (CID 71217085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).