1-heptyl-5-(4-methylphenyl)triazole-4-carbonitrile

C17H22N4 — CID 82208040

IUPAC1-heptyl-5-(4-methylphenyl)triazole-4-carbonitrile
SMILESCCCCCCCn1nnc(C#N)c1-c1ccc(C)cc1
InChIInChI=1S/C17H22N4/c1-3-4-5-6-7-12-21-17(16(13-18)19-20-21)15-10-8-14(2)9-11-15/h8-11H,3-7,12H2,1-2H3
InChIKeyAURSUTBTTQMHGH-UHFFFAOYSA-N
MW282.39 g/mol
LogP4.10
Rot. Bonds7

About 1-heptyl-5-(4-methylphenyl)triazole-4-carbonitrile

1-heptyl-5-(4-methylphenyl)triazole-4-carbonitrile (PubChem CID 82208040) has the molecular formula C17H22N4 and a molecular weight of 282.39 g/mol. Its IUPAC name is 1-heptyl-5-(4-methylphenyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name1-heptyl-5-(4-methylphenyl)triazole-4-carbonitrile
PubChem CID82208040
Molecular FormulaC17H22N4
Molecular Weight282.39 g/mol
Exact Mass282.18
IUPAC Name1-heptyl-5-(4-methylphenyl)triazole-4-carbonitrile
SMILESCCCCCCCn1nnc(C#N)c1-c1ccc(C)cc1
InChIInChI=1S/C17H22N4/c1-3-4-5-6-7-12-21-17(16(13-18)19-20-21)15-10-8-14(2)9-11-15/h8-11H,3-7,12H2,1-2H3
InChIKeyAURSUTBTTQMHGH-UHFFFAOYSA-N
XLogP4.10
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-heptyl-5-(4-methylphenyl)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-(4-chlorophenyl)-1-hexyltriazole-4-carbonitrile
CID 82206039
1-hexyl-5-phenyltriazole-4-carbonitrile
CID 82205979
1-(3-hydroxypropyl)-5-(4-methylphenyl)triazole-4-carbonitrile
CID 82211491
5-(4-methylphenyl)-1-(3-phenylpropyl)triazole-4-carbonitrile
CID 82208924
1-heptyl-5-methyltriazole-4-carbonitrile
CID 82207993
5-(3-fluorophenyl)-1-pentyltriazole-4-carbonitrile
CID 82205685
1-hexyl-5-[(4-methylphenoxy)methyl]triazole-4-carbonitrile
CID 82206051
5-(4-methylphenyl)-1-(3-phenoxypropyl)triazole-4-carbonitrile
CID 94945090
5-[(E)-2-(4-methylphenyl)ethenyl]-1-pentyltriazole-4-carbonitrile
CID 82205814
5-(2-chlorophenyl)-1-heptyltriazole-4-carbonitrile
CID 82208078
[1-hexyl-5-(4-methylphenyl)triazol-4-yl]methanamine
CID 82206097
5-bromo-1-hexyltriazole-4-carbonitrile
CID 69381563

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-5-(4-methylphenyl)triazole-4-carbonitrile?
The IUPAC name of 1-heptyl-5-(4-methylphenyl)triazole-4-carbonitrile (CID 82208040) is 1-heptyl-5-(4-methylphenyl)triazole-4-carbonitrile.
What is the SMILES notation for 1-heptyl-5-(4-methylphenyl)triazole-4-carbonitrile?
The canonical SMILES for 1-heptyl-5-(4-methylphenyl)triazole-4-carbonitrile is CCCCCCCn1nnc(C#N)c1-c1ccc(C)cc1.
What is the InChIKey of 1-heptyl-5-(4-methylphenyl)triazole-4-carbonitrile?
The InChIKey is AURSUTBTTQMHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4/c1-3-4-5-6-7-12-21-17(16(13-18)19-20-21)15-10-8-14(2)9-11-15/h8-11H,3-7,12H2,1-2H3.
What are the key properties of 1-heptyl-5-(4-methylphenyl)triazole-4-carbonitrile?
1-heptyl-5-(4-methylphenyl)triazole-4-carbonitrile has a molecular weight of 282.39 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-5-(4-methylphenyl)triazole-4-carbonitrile is sourced from PubChem (CID 82208040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).