5-[(4-ethoxyphenyl)methyl]-1-(2-methylpropyl)triazole-4-carbonitrile

C16H20N4O — CID 82208657

IUPAC5-[(4-ethoxyphenyl)methyl]-1-(2-methylpropyl)triazole-4-carbonitrile
SMILESCCOc1ccc(Cc2c(C#N)nnn2CC(C)C)cc1
InChIInChI=1S/C16H20N4O/c1-4-21-14-7-5-13(6-8-14)9-16-15(10-17)18-19-20(16)11-12(2)3/h5-8,12H,4,9,11H2,1-3H3
InChIKeyVINZRRBSRIELNC-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.80
Rot. Bonds6

About 5-[(4-ethoxyphenyl)methyl]-1-(2-methylpropyl)triazole-4-carbonitrile

5-[(4-ethoxyphenyl)methyl]-1-(2-methylpropyl)triazole-4-carbonitrile (PubChem CID 82208657) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 5-[(4-ethoxyphenyl)methyl]-1-(2-methylpropyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(4-ethoxyphenyl)methyl]-1-(2-methylpropyl)triazole-4-carbonitrile
PubChem CID82208657
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name5-[(4-ethoxyphenyl)methyl]-1-(2-methylpropyl)triazole-4-carbonitrile
SMILESCCOc1ccc(Cc2c(C#N)nnn2CC(C)C)cc1
InChIInChI=1S/C16H20N4O/c1-4-21-14-7-5-13(6-8-14)9-16-15(10-17)18-19-20(16)11-12(2)3/h5-8,12H,4,9,11H2,1-3H3
InChIKeyVINZRRBSRIELNC-UHFFFAOYSA-N
XLogP2.80
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4-methoxyphenyl)methyl]-1-propyltriazole-4-carbonitrile
CID 82204993
[5-[(4-ethoxyphenoxy)methyl]-1-(2-methylpropyl)triazol-4-yl]methanol
CID 82208710
1-[2-(4-methylphenoxy)ethyl]-5-(2-methylpropyl)triazole-4-carbonitrile
CID 82209175
1,5-dibenzyltriazole-4-carbonitrile
CID 82203072
5-benzyl-1-heptyltriazole-4-carbonitrile
CID 82208067
[5-[(4-ethylphenoxy)methyl]-1-(2-methylpropyl)triazol-4-yl]methanol
CID 82208719
5-[(4-ethoxyphenyl)methyl]-1-(2-hydroxyethyl)triazole-4-carboxylic acid
CID 82209886
5-[(4-ethoxyphenyl)methyl]-1-pentyltriazole-4-carbaldehyde
CID 82205731
1-benzyl-5-[(4-fluorophenyl)methyl]triazole-4-carbonitrile
CID 82203075
5-tert-butyl-1-(4-ethoxyphenyl)triazole-4-carbonitrile
CID 82195986
1-hexyl-5-[(4-methylphenoxy)methyl]triazole-4-carbonitrile
CID 82206051
5-butyl-1-[2-(4-methylphenoxy)ethyl]triazole-4-carbonitrile
CID 82209160

Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethoxyphenyl)methyl]-1-(2-methylpropyl)triazole-4-carbonitrile?
The IUPAC name of 5-[(4-ethoxyphenyl)methyl]-1-(2-methylpropyl)triazole-4-carbonitrile (CID 82208657) is 5-[(4-ethoxyphenyl)methyl]-1-(2-methylpropyl)triazole-4-carbonitrile.
What is the SMILES notation for 5-[(4-ethoxyphenyl)methyl]-1-(2-methylpropyl)triazole-4-carbonitrile?
The canonical SMILES for 5-[(4-ethoxyphenyl)methyl]-1-(2-methylpropyl)triazole-4-carbonitrile is CCOc1ccc(Cc2c(C#N)nnn2CC(C)C)cc1.
What is the InChIKey of 5-[(4-ethoxyphenyl)methyl]-1-(2-methylpropyl)triazole-4-carbonitrile?
The InChIKey is VINZRRBSRIELNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c1-4-21-14-7-5-13(6-8-14)9-16-15(10-17)18-19-20(16)11-12(2)3/h5-8,12H,4,9,11H2,1-3H3.
What are the key properties of 5-[(4-ethoxyphenyl)methyl]-1-(2-methylpropyl)triazole-4-carbonitrile?
5-[(4-ethoxyphenyl)methyl]-1-(2-methylpropyl)triazole-4-carbonitrile has a molecular weight of 284.36 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethoxyphenyl)methyl]-1-(2-methylpropyl)triazole-4-carbonitrile is sourced from PubChem (CID 82208657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).