5-(3-phenoxypropyl)-1-propyltriazole-4-carbonitrile

C15H18N4O — CID 82205011

IUPAC5-(3-phenoxypropyl)-1-propyltriazole-4-carbonitrile
SMILESCCCn1nnc(C#N)c1CCCOc1ccccc1
InChIInChI=1S/C15H18N4O/c1-2-10-19-15(14(12-16)17-18-19)9-6-11-20-13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-11H2,1H3
InChIKeyOYPZYJZQGLDFFA-UHFFFAOYSA-N
MW270.34 g/mol
LogP2.57
Rot. Bonds7

About 5-(3-phenoxypropyl)-1-propyltriazole-4-carbonitrile

5-(3-phenoxypropyl)-1-propyltriazole-4-carbonitrile (PubChem CID 82205011) has the molecular formula C15H18N4O and a molecular weight of 270.34 g/mol. Its IUPAC name is 5-(3-phenoxypropyl)-1-propyltriazole-4-carbonitrile.

Molecular Properties

Compound Name5-(3-phenoxypropyl)-1-propyltriazole-4-carbonitrile
PubChem CID82205011
Molecular FormulaC15H18N4O
Molecular Weight270.34 g/mol
Exact Mass270.15
IUPAC Name5-(3-phenoxypropyl)-1-propyltriazole-4-carbonitrile
SMILESCCCn1nnc(C#N)c1CCCOc1ccccc1
InChIInChI=1S/C15H18N4O/c1-2-10-19-15(14(12-16)17-18-19)9-6-11-20-13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-11H2,1H3
InChIKeyOYPZYJZQGLDFFA-UHFFFAOYSA-N
XLogP2.57
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-butyl-1-[2-(4-methylphenoxy)ethyl]triazole-4-carbonitrile
CID 82209160
5-(2-phenylethyl)-1-propyltriazole-4-carbonitrile
CID 82204999
1-(4-phenoxybutyl)-5-propan-2-yltriazole-4-carbonitrile
CID 82209683
1-butyl-5-(3-phenoxypropyl)triazole-4-carbaldehyde
CID 82205393
5-(4-methylphenyl)-1-(3-phenoxypropyl)triazole-4-carbonitrile
CID 94945090
5-[(2,6-dimethylphenoxy)methyl]-1-propyltriazole-4-carbonitrile
CID 82205041
5-[(4-methoxyphenyl)methyl]-1-propyltriazole-4-carbonitrile
CID 82204993
5-benzyl-1-heptyltriazole-4-carbonitrile
CID 82208067
1-(3-phenoxypropyl)-5-propyltriazole-4-carbaldehyde
CID 82209374
1-[2-(4-methylphenoxy)ethyl]-5-(2-methylpropyl)triazole-4-carbonitrile
CID 82209175
5-(furan-2-yl)-1-(4-phenoxybutyl)triazole-4-carbonitrile
CID 94945251
5-[(E)-2-phenylethenyl]-1-propyltriazole-4-carbonitrile
CID 82205093

Frequently Asked Questions

What is the IUPAC name of 5-(3-phenoxypropyl)-1-propyltriazole-4-carbonitrile?
The IUPAC name of 5-(3-phenoxypropyl)-1-propyltriazole-4-carbonitrile (CID 82205011) is 5-(3-phenoxypropyl)-1-propyltriazole-4-carbonitrile.
What is the SMILES notation for 5-(3-phenoxypropyl)-1-propyltriazole-4-carbonitrile?
The canonical SMILES for 5-(3-phenoxypropyl)-1-propyltriazole-4-carbonitrile is CCCn1nnc(C#N)c1CCCOc1ccccc1.
What is the InChIKey of 5-(3-phenoxypropyl)-1-propyltriazole-4-carbonitrile?
The InChIKey is OYPZYJZQGLDFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O/c1-2-10-19-15(14(12-16)17-18-19)9-6-11-20-13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-11H2,1H3.
What are the key properties of 5-(3-phenoxypropyl)-1-propyltriazole-4-carbonitrile?
5-(3-phenoxypropyl)-1-propyltriazole-4-carbonitrile has a molecular weight of 270.34 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-phenoxypropyl)-1-propyltriazole-4-carbonitrile is sourced from PubChem (CID 82205011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).