5-(furan-2-yl)-1-(4-phenoxybutyl)triazole-4-carbonitrile

C17H16N4O2 — CID 94945251

IUPAC5-(furan-2-yl)-1-(4-phenoxybutyl)triazole-4-carbonitrile
SMILESN#Cc1nnn(CCCCOc2ccccc2)c1-c1ccco1
InChIInChI=1S/C17H16N4O2/c18-13-15-17(16-9-6-12-23-16)21(20-19-15)10-4-5-11-22-14-7-2-1-3-8-14/h1-3,6-9,12H,4-5,10-11H2
InChIKeyFJUCQMGCEFVSOI-UHFFFAOYSA-N
MW308.34 g/mol
LogP3.27
Rot. Bonds7

About 5-(furan-2-yl)-1-(4-phenoxybutyl)triazole-4-carbonitrile

5-(furan-2-yl)-1-(4-phenoxybutyl)triazole-4-carbonitrile (PubChem CID 94945251) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 5-(furan-2-yl)-1-(4-phenoxybutyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name5-(furan-2-yl)-1-(4-phenoxybutyl)triazole-4-carbonitrile
PubChem CID94945251
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name5-(furan-2-yl)-1-(4-phenoxybutyl)triazole-4-carbonitrile
SMILESN#Cc1nnn(CCCCOc2ccccc2)c1-c1ccco1
InChIInChI=1S/C17H16N4O2/c18-13-15-17(16-9-6-12-23-16)21(20-19-15)10-4-5-11-22-14-7-2-1-3-8-14/h1-3,6-9,12H,4-5,10-11H2
InChIKeyFJUCQMGCEFVSOI-UHFFFAOYSA-N
XLogP3.27
TPSA76.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(4-methylphenyl)-1-(3-phenoxypropyl)triazole-4-carbonitrile
CID 94945090
1-(4-phenoxybutyl)-5-propan-2-yltriazole-4-carbonitrile
CID 82209683
5-(3-phenoxypropyl)-1-propyltriazole-4-carbonitrile
CID 82205011
1-hexyl-5-phenyltriazole-4-carbonitrile
CID 82205979
5-(furan-2-yl)-1-(2-methoxyphenyl)triazole-4-carbonitrile
CID 82199008
1-butyl-5-(furan-2-yl)triazole-4-carboxylic acid
CID 82202111
1-[2-(4-methylphenoxy)ethyl]-5-thiophen-2-yltriazole-4-carbonitrile
CID 94944947
5-cyclopropyl-1-[3-(4-methoxyphenoxy)propyl]triazole-4-carbonitrile
CID 82209641
1-[2-(4-methylphenoxy)ethyl]-5-pyridin-4-yltriazole-4-carbonitrile
CID 82209185
5-(4-methylphenyl)-1-(3-phenylpropyl)triazole-4-carbonitrile
CID 82208924
5-(furan-2-yl)-1-(3-methylphenyl)triazole-4-carbonitrile
CID 82197960
5-(2-chlorophenyl)-1-heptyltriazole-4-carbonitrile
CID 82208078

Frequently Asked Questions

What is the IUPAC name of 5-(furan-2-yl)-1-(4-phenoxybutyl)triazole-4-carbonitrile?
The IUPAC name of 5-(furan-2-yl)-1-(4-phenoxybutyl)triazole-4-carbonitrile (CID 94945251) is 5-(furan-2-yl)-1-(4-phenoxybutyl)triazole-4-carbonitrile.
What is the SMILES notation for 5-(furan-2-yl)-1-(4-phenoxybutyl)triazole-4-carbonitrile?
The canonical SMILES for 5-(furan-2-yl)-1-(4-phenoxybutyl)triazole-4-carbonitrile is N#Cc1nnn(CCCCOc2ccccc2)c1-c1ccco1.
What is the InChIKey of 5-(furan-2-yl)-1-(4-phenoxybutyl)triazole-4-carbonitrile?
The InChIKey is FJUCQMGCEFVSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2/c18-13-15-17(16-9-6-12-23-16)21(20-19-15)10-4-5-11-22-14-7-2-1-3-8-14/h1-3,6-9,12H,4-5,10-11H2.
What are the key properties of 5-(furan-2-yl)-1-(4-phenoxybutyl)triazole-4-carbonitrile?
5-(furan-2-yl)-1-(4-phenoxybutyl)triazole-4-carbonitrile has a molecular weight of 308.34 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-2-yl)-1-(4-phenoxybutyl)triazole-4-carbonitrile is sourced from PubChem (CID 94945251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).