5-(4-octoxyphenyl)-2H-triazole-4-carbonitrile

C17H22N4O — CID 57457117

IUPAC5-(4-octoxyphenyl)-2H-triazole-4-carbonitrile
SMILESCCCCCCCCOc1ccc(-c2n[nH]nc2C#N)cc1
InChIInChI=1S/C17H22N4O/c1-2-3-4-5-6-7-12-22-15-10-8-14(9-11-15)17-16(13-18)19-21-20-17/h8-11H,2-7,12H2,1H3,(H,19,20,21)
InChIKeyQMOHCEVERUMBEP-UHFFFAOYSA-N
MW298.39 g/mol
LogP4.08
Rot. Bonds9

About 5-(4-octoxyphenyl)-2H-triazole-4-carbonitrile

5-(4-octoxyphenyl)-2H-triazole-4-carbonitrile (PubChem CID 57457117) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 5-(4-octoxyphenyl)-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-(4-octoxyphenyl)-2H-triazole-4-carbonitrile
PubChem CID57457117
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name5-(4-octoxyphenyl)-2H-triazole-4-carbonitrile
SMILESCCCCCCCCOc1ccc(-c2n[nH]nc2C#N)cc1
InChIInChI=1S/C17H22N4O/c1-2-3-4-5-6-7-12-22-15-10-8-14(9-11-15)17-16(13-18)19-21-20-17/h8-11H,2-7,12H2,1H3,(H,19,20,21)
InChIKeyQMOHCEVERUMBEP-UHFFFAOYSA-N
XLogP4.08
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 54.08
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 5-(4-octoxyphenyl)-2H-triazole-4-carbonitrile?
The IUPAC name of 5-(4-octoxyphenyl)-2H-triazole-4-carbonitrile (CID 57457117) is 5-(4-octoxyphenyl)-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-(4-octoxyphenyl)-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-(4-octoxyphenyl)-2H-triazole-4-carbonitrile is CCCCCCCCOc1ccc(-c2n[nH]nc2C#N)cc1.
What is the InChIKey of 5-(4-octoxyphenyl)-2H-triazole-4-carbonitrile?
The InChIKey is QMOHCEVERUMBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-2-3-4-5-6-7-12-22-15-10-8-14(9-11-15)17-16(13-18)19-21-20-17/h8-11H,2-7,12H2,1H3,(H,19,20,21).
What are the key properties of 5-(4-octoxyphenyl)-2H-triazole-4-carbonitrile?
5-(4-octoxyphenyl)-2H-triazole-4-carbonitrile has a molecular weight of 298.39 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-octoxyphenyl)-2H-triazole-4-carbonitrile is sourced from PubChem (CID 57457117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).