1-(4-phenoxybutyl)-5-propan-2-yltriazole-4-carbonitrile

C16H20N4O — CID 82209683

IUPAC1-(4-phenoxybutyl)-5-propan-2-yltriazole-4-carbonitrile
SMILESCC(C)c1c(C#N)nnn1CCCCOc1ccccc1
InChIInChI=1S/C16H20N4O/c1-13(2)16-15(12-17)18-19-20(16)10-6-7-11-21-14-8-4-3-5-9-14/h3-5,8-9,13H,6-7,10-11H2,1-2H3
InChIKeyNXGKMKYVHCHEIL-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.13
Rot. Bonds7

About 1-(4-phenoxybutyl)-5-propan-2-yltriazole-4-carbonitrile

1-(4-phenoxybutyl)-5-propan-2-yltriazole-4-carbonitrile (PubChem CID 82209683) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 1-(4-phenoxybutyl)-5-propan-2-yltriazole-4-carbonitrile.

Molecular Properties

Compound Name1-(4-phenoxybutyl)-5-propan-2-yltriazole-4-carbonitrile
PubChem CID82209683
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name1-(4-phenoxybutyl)-5-propan-2-yltriazole-4-carbonitrile
SMILESCC(C)c1c(C#N)nnn1CCCCOc1ccccc1
InChIInChI=1S/C16H20N4O/c1-13(2)16-15(12-17)18-19-20(16)10-6-7-11-21-14-8-4-3-5-9-14/h3-5,8-9,13H,6-7,10-11H2,1-2H3
InChIKeyNXGKMKYVHCHEIL-UHFFFAOYSA-N
XLogP3.13
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.13
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

1-butyl-5-propan-2-yltriazole-4-carbonitrile
CID 69383147
5-(furan-2-yl)-1-(4-phenoxybutyl)triazole-4-carbonitrile
CID 94945251
5-(4-methylphenyl)-1-(3-phenoxypropyl)triazole-4-carbonitrile
CID 94945090
5-(3-phenoxypropyl)-1-propyltriazole-4-carbonitrile
CID 82205011
1-(3-phenoxypropyl)-5-propan-2-yltriazole-4-carbaldehyde
CID 82209380
5-pentan-3-yl-1-(4-phenoxybutyl)triazole-4-carbaldehyde
CID 94945242
[5-(2-methylpropyl)-1-(4-phenoxybutyl)triazol-4-yl]methanamine
CID 82209707
propan-2-yl 5-amino-1-(4-phenoxybutyl)triazole-4-carboxylate
CID 94945266
1-[2-(4-methylphenoxy)ethyl]-5-(2-methylpropyl)triazole-4-carbonitrile
CID 82209175
1-[3-(4-methylphenoxy)propyl]-5-(trifluoromethyl)triazole-4-carbonitrile
CID 94945125
5-cyclopropyl-1-[3-(4-methoxyphenoxy)propyl]triazole-4-carbonitrile
CID 82209641
1-hexyl-5-phenyltriazole-4-carbonitrile
CID 82205979

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenoxybutyl)-5-propan-2-yltriazole-4-carbonitrile?
The IUPAC name of 1-(4-phenoxybutyl)-5-propan-2-yltriazole-4-carbonitrile (CID 82209683) is 1-(4-phenoxybutyl)-5-propan-2-yltriazole-4-carbonitrile.
What is the SMILES notation for 1-(4-phenoxybutyl)-5-propan-2-yltriazole-4-carbonitrile?
The canonical SMILES for 1-(4-phenoxybutyl)-5-propan-2-yltriazole-4-carbonitrile is CC(C)c1c(C#N)nnn1CCCCOc1ccccc1.
What is the InChIKey of 1-(4-phenoxybutyl)-5-propan-2-yltriazole-4-carbonitrile?
The InChIKey is NXGKMKYVHCHEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c1-13(2)16-15(12-17)18-19-20(16)10-6-7-11-21-14-8-4-3-5-9-14/h3-5,8-9,13H,6-7,10-11H2,1-2H3.
What are the key properties of 1-(4-phenoxybutyl)-5-propan-2-yltriazole-4-carbonitrile?
1-(4-phenoxybutyl)-5-propan-2-yltriazole-4-carbonitrile has a molecular weight of 284.36 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenoxybutyl)-5-propan-2-yltriazole-4-carbonitrile is sourced from PubChem (CID 82209683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).