1-(4-butoxyphenyl)-5-cyclopropyltriazole-4-carbonitrile

C16H18N4O — CID 82200464

IUPAC1-(4-butoxyphenyl)-5-cyclopropyltriazole-4-carbonitrile
SMILESCCCCOc1ccc(-n2nnc(C#N)c2C2CC2)cc1
InChIInChI=1S/C16H18N4O/c1-2-3-10-21-14-8-6-13(7-9-14)20-16(12-4-5-12)15(11-17)18-19-20/h6-9,12H,2-5,10H2,1H3
InChIKeyIICVUPLPULHTKY-UHFFFAOYSA-N
MW282.35 g/mol
LogP3.20
Rot. Bonds6

About 1-(4-butoxyphenyl)-5-cyclopropyltriazole-4-carbonitrile

1-(4-butoxyphenyl)-5-cyclopropyltriazole-4-carbonitrile (PubChem CID 82200464) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 1-(4-butoxyphenyl)-5-cyclopropyltriazole-4-carbonitrile.

Molecular Properties

Compound Name1-(4-butoxyphenyl)-5-cyclopropyltriazole-4-carbonitrile
PubChem CID82200464
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name1-(4-butoxyphenyl)-5-cyclopropyltriazole-4-carbonitrile
SMILESCCCCOc1ccc(-n2nnc(C#N)c2C2CC2)cc1
InChIInChI=1S/C16H18N4O/c1-2-3-10-21-14-8-6-13(7-9-14)20-16(12-4-5-12)15(11-17)18-19-20/h6-9,12H,2-5,10H2,1H3
InChIKeyIICVUPLPULHTKY-UHFFFAOYSA-N
XLogP3.20
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 53.20
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-(4-butylphenyl)-5-cyclopropyltriazole-4-carbonitrile
CID 82195929
5-cyclopropyl-1-[3-(4-methoxyphenoxy)propyl]triazole-4-carbonitrile
CID 82209641
1-(4-butoxyphenyl)-5-cyclobutyltriazole-4-carbaldehyde
CID 82200474
1-[2-(4-tert-butylphenoxy)ethyl]-5-cyclopropyltriazole-4-carbonitrile
CID 94945035
5-cyclobutyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbonitrile
CID 82199601
[5-cyclopropyl-1-(4-ethoxyphenyl)triazol-4-yl]methanamine
CID 82196033
5-tert-butyl-1-(4-ethoxyphenyl)triazole-4-carbonitrile
CID 82195986
5-cyclopropyl-1-(4-methoxy-3-nitrophenyl)triazole-4-carbonitrile
CID 82197402
1-(3-chloro-4-methoxyphenyl)-5-cyclobutyltriazole-4-carbonitrile
CID 82196675
1-(3-chloro-4-methoxyphenyl)-5-cyclohexyltriazole-4-carbonitrile
CID 94937335
5-cyclobutyl-1-(2-ethylphenyl)triazole-4-carbonitrile
CID 82195145
4-[3-(2-butylcyclohexyl)propoxy]benzonitrile
CID 57286290

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxyphenyl)-5-cyclopropyltriazole-4-carbonitrile?
The IUPAC name of 1-(4-butoxyphenyl)-5-cyclopropyltriazole-4-carbonitrile (CID 82200464) is 1-(4-butoxyphenyl)-5-cyclopropyltriazole-4-carbonitrile.
What is the SMILES notation for 1-(4-butoxyphenyl)-5-cyclopropyltriazole-4-carbonitrile?
The canonical SMILES for 1-(4-butoxyphenyl)-5-cyclopropyltriazole-4-carbonitrile is CCCCOc1ccc(-n2nnc(C#N)c2C2CC2)cc1.
What is the InChIKey of 1-(4-butoxyphenyl)-5-cyclopropyltriazole-4-carbonitrile?
The InChIKey is IICVUPLPULHTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c1-2-3-10-21-14-8-6-13(7-9-14)20-16(12-4-5-12)15(11-17)18-19-20/h6-9,12H,2-5,10H2,1H3.
What are the key properties of 1-(4-butoxyphenyl)-5-cyclopropyltriazole-4-carbonitrile?
1-(4-butoxyphenyl)-5-cyclopropyltriazole-4-carbonitrile has a molecular weight of 282.35 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxyphenyl)-5-cyclopropyltriazole-4-carbonitrile is sourced from PubChem (CID 82200464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).