5-[(E)-2-(4-methylphenyl)ethenyl]-1-pentyltriazole-4-carbonitrile

C17H20N4 — CID 82205814

IUPAC5-[(E)-2-(4-methylphenyl)ethenyl]-1-pentyltriazole-4-carbonitrile
SMILESCCCCCn1nnc(C#N)c1/C=C/c1ccc(C)cc1
InChIInChI=1S/C17H20N4/c1-3-4-5-12-21-17(16(13-18)19-20-21)11-10-15-8-6-14(2)7-9-15/h6-11H,3-5,12H2,1-2H3/b11-10+
InChIKeyOGEJQMATUFWYOU-ZHACJKMWSA-N
MW280.38 g/mol
LogP3.82
Rot. Bonds6

About 5-[(E)-2-(4-methylphenyl)ethenyl]-1-pentyltriazole-4-carbonitrile

5-[(E)-2-(4-methylphenyl)ethenyl]-1-pentyltriazole-4-carbonitrile (PubChem CID 82205814) has the molecular formula C17H20N4 and a molecular weight of 280.38 g/mol. Its IUPAC name is 5-[(E)-2-(4-methylphenyl)ethenyl]-1-pentyltriazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(E)-2-(4-methylphenyl)ethenyl]-1-pentyltriazole-4-carbonitrile
PubChem CID82205814
Molecular FormulaC17H20N4
Molecular Weight280.38 g/mol
Exact Mass280.17
IUPAC Name5-[(E)-2-(4-methylphenyl)ethenyl]-1-pentyltriazole-4-carbonitrile
SMILESCCCCCn1nnc(C#N)c1/C=C/c1ccc(C)cc1
InChIInChI=1S/C17H20N4/c1-3-4-5-12-21-17(16(13-18)19-20-21)11-10-15-8-6-14(2)7-9-15/h6-11H,3-5,12H2,1-2H3/b11-10+
InChIKeyOGEJQMATUFWYOU-ZHACJKMWSA-N
XLogP3.82
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.38
LogP ≤ 53.82
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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Related Compounds

5-[(E)-2-phenylethenyl]-1-propyltriazole-4-carbonitrile
CID 82205093
1-hexyl-5-[(E)-2-(4-methylphenyl)ethenyl]triazole-4-carbaldehyde
CID 82206074
1-heptyl-5-(4-methylphenyl)triazole-4-carbonitrile
CID 82208040
1-butyl-5-[(E)-2-(4-methylphenyl)ethenyl]triazole-4-carboxylic acid
CID 82205268
1-heptyl-5-methyltriazole-4-carbonitrile
CID 82207993
1-hexyl-5-[(4-methylphenoxy)methyl]triazole-4-carbonitrile
CID 82206051
1-(4-ethylphenyl)-5-[(E)-2-(4-methylphenyl)ethenyl]triazole-4-carbonitrile
CID 94938483
5-bromo-1-hexyltriazole-4-carbonitrile
CID 69381563
[1-pentyl-5-[(E)-2-phenylethenyl]triazol-4-yl]methanol
CID 82205810
[5-[(E)-2-(4-fluorophenyl)ethenyl]-1-hexyltriazol-4-yl]methanol
CID 82206066
5-[(2,5-dimethylphenoxy)methyl]-1-pentyltriazole-4-carbonitrile
CID 82205779
5-(4-chlorophenyl)-1-hexyltriazole-4-carbonitrile
CID 82206039

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(4-methylphenyl)ethenyl]-1-pentyltriazole-4-carbonitrile?
The IUPAC name of 5-[(E)-2-(4-methylphenyl)ethenyl]-1-pentyltriazole-4-carbonitrile (CID 82205814) is 5-[(E)-2-(4-methylphenyl)ethenyl]-1-pentyltriazole-4-carbonitrile.
What is the SMILES notation for 5-[(E)-2-(4-methylphenyl)ethenyl]-1-pentyltriazole-4-carbonitrile?
The canonical SMILES for 5-[(E)-2-(4-methylphenyl)ethenyl]-1-pentyltriazole-4-carbonitrile is CCCCCn1nnc(C#N)c1/C=C/c1ccc(C)cc1.
What is the InChIKey of 5-[(E)-2-(4-methylphenyl)ethenyl]-1-pentyltriazole-4-carbonitrile?
The InChIKey is OGEJQMATUFWYOU-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H20N4/c1-3-4-5-12-21-17(16(13-18)19-20-21)11-10-15-8-6-14(2)7-9-15/h6-11H,3-5,12H2,1-2H3/b11-10+.
What are the key properties of 5-[(E)-2-(4-methylphenyl)ethenyl]-1-pentyltriazole-4-carbonitrile?
5-[(E)-2-(4-methylphenyl)ethenyl]-1-pentyltriazole-4-carbonitrile has a molecular weight of 280.38 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(4-methylphenyl)ethenyl]-1-pentyltriazole-4-carbonitrile is sourced from PubChem (CID 82205814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).