1-hexyl-5-[(4-methylphenoxy)methyl]triazole-4-carbonitrile

C17H22N4O — CID 82206051

IUPAC1-hexyl-5-[(4-methylphenoxy)methyl]triazole-4-carbonitrile
SMILESCCCCCCn1nnc(C#N)c1COc1ccc(C)cc1
InChIInChI=1S/C17H22N4O/c1-3-4-5-6-11-21-17(16(12-18)19-20-21)13-22-15-9-7-14(2)8-10-15/h7-10H,3-6,11,13H2,1-2H3
InChIKeyJDFOLCVSZPMWQY-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.62
Rot. Bonds8

About 1-hexyl-5-[(4-methylphenoxy)methyl]triazole-4-carbonitrile

1-hexyl-5-[(4-methylphenoxy)methyl]triazole-4-carbonitrile (PubChem CID 82206051) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 1-hexyl-5-[(4-methylphenoxy)methyl]triazole-4-carbonitrile.

Molecular Properties

Compound Name1-hexyl-5-[(4-methylphenoxy)methyl]triazole-4-carbonitrile
PubChem CID82206051
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name1-hexyl-5-[(4-methylphenoxy)methyl]triazole-4-carbonitrile
SMILESCCCCCCn1nnc(C#N)c1COc1ccc(C)cc1
InChIInChI=1S/C17H22N4O/c1-3-4-5-6-11-21-17(16(12-18)19-20-21)13-22-15-9-7-14(2)8-10-15/h7-10H,3-6,11,13H2,1-2H3
InChIKeyJDFOLCVSZPMWQY-UHFFFAOYSA-N
XLogP3.62
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-hexyl-5-[(4-methylphenoxy)methyl]triazole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(2,5-dimethylphenoxy)methyl]-1-pentyltriazole-4-carbonitrile
CID 82205779
5-butyl-1-[2-(4-methylphenoxy)ethyl]triazole-4-carbonitrile
CID 82209160
1-hexyl-5-[(4-methylphenoxy)methyl]triazole-4-carbaldehyde
CID 82206052
1-hexyl-5-[(2-methoxyphenoxy)methyl]triazole-4-carbonitrile
CID 94944092
1-heptyl-5-(4-methylphenyl)triazole-4-carbonitrile
CID 82208040
5-[(2,3-dimethylphenoxy)methyl]-1-pentyltriazole-4-carbonitrile
CID 82205776
5-[(2-chlorophenoxy)methyl]-1-pentyltriazole-4-carbonitrile
CID 82205781
1-heptyl-5-methyltriazole-4-carbonitrile
CID 82207993
5-[(E)-2-(4-methylphenyl)ethenyl]-1-pentyltriazole-4-carbonitrile
CID 82205814
5-benzyl-1-heptyltriazole-4-carbonitrile
CID 82208067
1-[2-(4-methylphenoxy)ethyl]-5-(2-methylpropyl)triazole-4-carbonitrile
CID 82209175
5-[(2,6-dimethylphenoxy)methyl]-1-propyltriazole-4-carbonitrile
CID 82205041

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-5-[(4-methylphenoxy)methyl]triazole-4-carbonitrile?
The IUPAC name of 1-hexyl-5-[(4-methylphenoxy)methyl]triazole-4-carbonitrile (CID 82206051) is 1-hexyl-5-[(4-methylphenoxy)methyl]triazole-4-carbonitrile.
What is the SMILES notation for 1-hexyl-5-[(4-methylphenoxy)methyl]triazole-4-carbonitrile?
The canonical SMILES for 1-hexyl-5-[(4-methylphenoxy)methyl]triazole-4-carbonitrile is CCCCCCn1nnc(C#N)c1COc1ccc(C)cc1.
What is the InChIKey of 1-hexyl-5-[(4-methylphenoxy)methyl]triazole-4-carbonitrile?
The InChIKey is JDFOLCVSZPMWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-3-4-5-6-11-21-17(16(12-18)19-20-21)13-22-15-9-7-14(2)8-10-15/h7-10H,3-6,11,13H2,1-2H3.
What are the key properties of 1-hexyl-5-[(4-methylphenoxy)methyl]triazole-4-carbonitrile?
1-hexyl-5-[(4-methylphenoxy)methyl]triazole-4-carbonitrile has a molecular weight of 298.39 g/mol, XLogP of 3.62, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-5-[(4-methylphenoxy)methyl]triazole-4-carbonitrile is sourced from PubChem (CID 82206051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).