5-butyl-1-[2-(4-methylphenoxy)ethyl]triazole-4-carbonitrile

C16H20N4O — CID 82209160

IUPAC5-butyl-1-[2-(4-methylphenoxy)ethyl]triazole-4-carbonitrile
SMILESCCCCc1c(C#N)nnn1CCOc1ccc(C)cc1
InChIInChI=1S/C16H20N4O/c1-3-4-5-16-15(12-17)18-19-20(16)10-11-21-14-8-6-13(2)7-9-14/h6-9H,3-5,10-11H2,1-2H3
InChIKeyMIJVSJIBCSWAGX-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.88
Rot. Bonds7

About 5-butyl-1-[2-(4-methylphenoxy)ethyl]triazole-4-carbonitrile

5-butyl-1-[2-(4-methylphenoxy)ethyl]triazole-4-carbonitrile (PubChem CID 82209160) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 5-butyl-1-[2-(4-methylphenoxy)ethyl]triazole-4-carbonitrile.

Molecular Properties

Compound Name5-butyl-1-[2-(4-methylphenoxy)ethyl]triazole-4-carbonitrile
PubChem CID82209160
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name5-butyl-1-[2-(4-methylphenoxy)ethyl]triazole-4-carbonitrile
SMILESCCCCc1c(C#N)nnn1CCOc1ccc(C)cc1
InChIInChI=1S/C16H20N4O/c1-3-4-5-16-15(12-17)18-19-20(16)10-11-21-14-8-6-13(2)7-9-14/h6-9H,3-5,10-11H2,1-2H3
InChIKeyMIJVSJIBCSWAGX-UHFFFAOYSA-N
XLogP2.88
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 ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(4-methylphenoxy)ethyl]-5-(2-methylpropyl)triazole-4-carbonitrile
CID 82209175
1-hexyl-5-[(4-methylphenoxy)methyl]triazole-4-carbonitrile
CID 82206051
5-(3-phenoxypropyl)-1-propyltriazole-4-carbonitrile
CID 82205011
5-butyl-1-[(4-methylphenyl)methyl]triazole-4-carbonitrile
CID 82203184
1-[2-(4-methylphenoxy)ethyl]-5-pyridin-4-yltriazole-4-carbonitrile
CID 82209185
1-[3-(4-methylphenoxy)propyl]-5-(trifluoromethyl)triazole-4-carbonitrile
CID 94945125
1-[2-(4-methylphenoxy)ethyl]-5-thiophen-2-yltriazole-4-carbonitrile
CID 94944947
5-(4-methylphenyl)-1-(3-phenoxypropyl)triazole-4-carbonitrile
CID 94945090
[5-butyl-1-[2-(4-chlorophenoxy)ethyl]triazol-4-yl]methanol
CID 94944971
5-butyl-1-[(4-chlorophenyl)methyl]triazole-4-carbonitrile
CID 82203308
5-[(2,5-dimethylphenoxy)methyl]-1-pentyltriazole-4-carbonitrile
CID 82205779
5-butyl-1-[(4-fluorophenyl)methyl]triazole-4-carbonitrile
CID 82203488

Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-[2-(4-methylphenoxy)ethyl]triazole-4-carbonitrile?
The IUPAC name of 5-butyl-1-[2-(4-methylphenoxy)ethyl]triazole-4-carbonitrile (CID 82209160) is 5-butyl-1-[2-(4-methylphenoxy)ethyl]triazole-4-carbonitrile.
What is the SMILES notation for 5-butyl-1-[2-(4-methylphenoxy)ethyl]triazole-4-carbonitrile?
The canonical SMILES for 5-butyl-1-[2-(4-methylphenoxy)ethyl]triazole-4-carbonitrile is CCCCc1c(C#N)nnn1CCOc1ccc(C)cc1.
What is the InChIKey of 5-butyl-1-[2-(4-methylphenoxy)ethyl]triazole-4-carbonitrile?
The InChIKey is MIJVSJIBCSWAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c1-3-4-5-16-15(12-17)18-19-20(16)10-11-21-14-8-6-13(2)7-9-14/h6-9H,3-5,10-11H2,1-2H3.
What are the key properties of 5-butyl-1-[2-(4-methylphenoxy)ethyl]triazole-4-carbonitrile?
5-butyl-1-[2-(4-methylphenoxy)ethyl]triazole-4-carbonitrile has a molecular weight of 284.36 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-[2-(4-methylphenoxy)ethyl]triazole-4-carbonitrile is sourced from PubChem (CID 82209160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).