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

C15H17ClN4O — CID 82209240

IUPAC5-tert-butyl-1-[2-(4-chlorophenoxy)ethyl]triazole-4-carbonitrile
SMILESCC(C)(C)c1c(C#N)nnn1CCOc1ccc(Cl)cc1
InChIInChI=1S/C15H17ClN4O/c1-15(2,3)14-13(10-17)18-19-20(14)8-9-21-12-6-4-11(16)5-7-12/h4-7H,8-9H2,1-3H3
InChIKeyNRYCAHKAPOAHJB-UHFFFAOYSA-N
MW304.78 g/mol
LogP3.18
Rot. Bonds4

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

5-tert-butyl-1-[2-(4-chlorophenoxy)ethyl]triazole-4-carbonitrile (PubChem CID 82209240) has the molecular formula C15H17ClN4O and a molecular weight of 304.78 g/mol. Its IUPAC name is 5-tert-butyl-1-[2-(4-chlorophenoxy)ethyl]triazole-4-carbonitrile.

Molecular Properties

Compound Name5-tert-butyl-1-[2-(4-chlorophenoxy)ethyl]triazole-4-carbonitrile
PubChem CID82209240
Molecular FormulaC15H17ClN4O
Molecular Weight304.78 g/mol
Exact Mass304.11
IUPAC Name5-tert-butyl-1-[2-(4-chlorophenoxy)ethyl]triazole-4-carbonitrile
SMILESCC(C)(C)c1c(C#N)nnn1CCOc1ccc(Cl)cc1
InChIInChI=1S/C15H17ClN4O/c1-15(2,3)14-13(10-17)18-19-20(14)8-9-21-12-6-4-11(16)5-7-12/h4-7H,8-9H2,1-3H3
InChIKeyNRYCAHKAPOAHJB-UHFFFAOYSA-N
XLogP3.18
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(4-chlorophenoxy)ethyl]-5-(trifluoromethyl)triazole-4-carbonitrile
CID 94944982
5-tert-butyl-1-[2-(4-chlorophenoxy)ethyl]triazol-4-amine
CID 79542486
1-[2-(4-methoxyphenoxy)ethyl]-5-(trifluoromethyl)triazole-4-carbonitrile
CID 94945015
1-[2-(4-tert-butylphenoxy)ethyl]-5-cyclopropyltriazole-4-carbonitrile
CID 94945035
5-tert-butyl-1-propyltriazole-4-carbonitrile
CID 69382836
1-[3-(4-methylphenoxy)propyl]-5-(trifluoromethyl)triazole-4-carbonitrile
CID 94945125
1-butyl-5-tert-butyltriazole-4-carbonitrile
CID 69383379
5-tert-butyl-1-[(4-tert-butylphenyl)methyl]triazole-4-carbonitrile
CID 82204314
5-tert-butyl-1-(4-ethoxyphenyl)triazole-4-carbonitrile
CID 82195986
1-[2-(4-methylphenoxy)ethyl]-5-(2-methylpropyl)triazole-4-carbonitrile
CID 82209175
[5-tert-butyl-1-[2-(4-methylphenoxy)ethyl]triazol-4-yl]methanamine
CID 82209200
5-butyl-1-[2-(4-methylphenoxy)ethyl]triazole-4-carbonitrile
CID 82209160

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-[2-(4-chlorophenoxy)ethyl]triazole-4-carbonitrile?
The IUPAC name of 5-tert-butyl-1-[2-(4-chlorophenoxy)ethyl]triazole-4-carbonitrile (CID 82209240) is 5-tert-butyl-1-[2-(4-chlorophenoxy)ethyl]triazole-4-carbonitrile.
What is the SMILES notation for 5-tert-butyl-1-[2-(4-chlorophenoxy)ethyl]triazole-4-carbonitrile?
The canonical SMILES for 5-tert-butyl-1-[2-(4-chlorophenoxy)ethyl]triazole-4-carbonitrile is CC(C)(C)c1c(C#N)nnn1CCOc1ccc(Cl)cc1.
What is the InChIKey of 5-tert-butyl-1-[2-(4-chlorophenoxy)ethyl]triazole-4-carbonitrile?
The InChIKey is NRYCAHKAPOAHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O/c1-15(2,3)14-13(10-17)18-19-20(14)8-9-21-12-6-4-11(16)5-7-12/h4-7H,8-9H2,1-3H3.
What are the key properties of 5-tert-butyl-1-[2-(4-chlorophenoxy)ethyl]triazole-4-carbonitrile?
5-tert-butyl-1-[2-(4-chlorophenoxy)ethyl]triazole-4-carbonitrile has a molecular weight of 304.78 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-[2-(4-chlorophenoxy)ethyl]triazole-4-carbonitrile is sourced from PubChem (CID 82209240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).