1-[2-(4-methoxyphenoxy)ethyl]-5-(trifluoromethyl)triazole-4-carbonitrile

C13H11F3N4O2 — CID 94945015

IUPAC1-[2-(4-methoxyphenoxy)ethyl]-5-(trifluoromethyl)triazole-4-carbonitrile
SMILESCOc1ccc(OCCn2nnc(C#N)c2C(F)(F)F)cc1
InChIInChI=1S/C13H11F3N4O2/c1-21-9-2-4-10(5-3-9)22-7-6-20-12(13(14,15)16)11(8-17)18-19-20/h2-5H,6-7H2,1H3
InChIKeyJAHQMPCCZMZMMB-UHFFFAOYSA-N
MW312.25 g/mol
LogP2.26
Rot. Bonds5

About 1-[2-(4-methoxyphenoxy)ethyl]-5-(trifluoromethyl)triazole-4-carbonitrile

1-[2-(4-methoxyphenoxy)ethyl]-5-(trifluoromethyl)triazole-4-carbonitrile (PubChem CID 94945015) has the molecular formula C13H11F3N4O2 and a molecular weight of 312.25 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenoxy)ethyl]-5-(trifluoromethyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name1-[2-(4-methoxyphenoxy)ethyl]-5-(trifluoromethyl)triazole-4-carbonitrile
PubChem CID94945015
Molecular FormulaC13H11F3N4O2
Molecular Weight312.25 g/mol
Exact Mass312.08
IUPAC Name1-[2-(4-methoxyphenoxy)ethyl]-5-(trifluoromethyl)triazole-4-carbonitrile
SMILESCOc1ccc(OCCn2nnc(C#N)c2C(F)(F)F)cc1
InChIInChI=1S/C13H11F3N4O2/c1-21-9-2-4-10(5-3-9)22-7-6-20-12(13(14,15)16)11(8-17)18-19-20/h2-5H,6-7H2,1H3
InChIKeyJAHQMPCCZMZMMB-UHFFFAOYSA-N
XLogP2.26
TPSA72.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(4-chlorophenoxy)ethyl]-5-(trifluoromethyl)triazole-4-carbonitrile
CID 94944982
1-[3-(4-methylphenoxy)propyl]-5-(trifluoromethyl)triazole-4-carbonitrile
CID 94945125
5-tert-butyl-1-[2-(4-chlorophenoxy)ethyl]triazole-4-carbonitrile
CID 82209240
5-cyclopropyl-1-[3-(4-methoxyphenoxy)propyl]triazole-4-carbonitrile
CID 82209641
1-[2-(4-methylphenoxy)ethyl]-5-(2-methylpropyl)triazole-4-carbonitrile
CID 82209175
1-[2-(4-tert-butylphenoxy)ethyl]-5-cyclopropyltriazole-4-carbonitrile
CID 94945035
5-butyl-1-[2-(4-methylphenoxy)ethyl]triazole-4-carbonitrile
CID 82209160
1-(2-methylpropyl)-5-(trifluoromethyl)triazole-4-carbonitrile
CID 82208738
1-[2-(4-methylphenoxy)ethyl]-5-pyridin-4-yltriazole-4-carbonitrile
CID 82209185
5-[(4-methoxyphenyl)methyl]-1-propyltriazole-4-carbonitrile
CID 82204993
1-[2-(4-methoxyphenoxy)ethyl]-5-methyltriazole-4-carboxylic acid
CID 62055401
1-[2-(4-methylphenoxy)ethyl]-5-thiophen-2-yltriazole-4-carbonitrile
CID 94944947

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenoxy)ethyl]-5-(trifluoromethyl)triazole-4-carbonitrile?
The IUPAC name of 1-[2-(4-methoxyphenoxy)ethyl]-5-(trifluoromethyl)triazole-4-carbonitrile (CID 94945015) is 1-[2-(4-methoxyphenoxy)ethyl]-5-(trifluoromethyl)triazole-4-carbonitrile.
What is the SMILES notation for 1-[2-(4-methoxyphenoxy)ethyl]-5-(trifluoromethyl)triazole-4-carbonitrile?
The canonical SMILES for 1-[2-(4-methoxyphenoxy)ethyl]-5-(trifluoromethyl)triazole-4-carbonitrile is COc1ccc(OCCn2nnc(C#N)c2C(F)(F)F)cc1.
What is the InChIKey of 1-[2-(4-methoxyphenoxy)ethyl]-5-(trifluoromethyl)triazole-4-carbonitrile?
The InChIKey is JAHQMPCCZMZMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4O2/c1-21-9-2-4-10(5-3-9)22-7-6-20-12(13(14,15)16)11(8-17)18-19-20/h2-5H,6-7H2,1H3.
What are the key properties of 1-[2-(4-methoxyphenoxy)ethyl]-5-(trifluoromethyl)triazole-4-carbonitrile?
1-[2-(4-methoxyphenoxy)ethyl]-5-(trifluoromethyl)triazole-4-carbonitrile has a molecular weight of 312.25 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenoxy)ethyl]-5-(trifluoromethyl)triazole-4-carbonitrile is sourced from PubChem (CID 94945015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).