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

C12H8ClF3N4O — CID 94944982

IUPAC1-[2-(4-chlorophenoxy)ethyl]-5-(trifluoromethyl)triazole-4-carbonitrile
SMILESN#Cc1nnn(CCOc2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C12H8ClF3N4O/c13-8-1-3-9(4-2-8)21-6-5-20-11(12(14,15)16)10(7-17)18-19-20/h1-4H,5-6H2
InChIKeyZYHRHJHFUAVOTP-UHFFFAOYSA-N
MW316.67 g/mol
LogP2.90
Rot. Bonds4

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

1-[2-(4-chlorophenoxy)ethyl]-5-(trifluoromethyl)triazole-4-carbonitrile (PubChem CID 94944982) has the molecular formula C12H8ClF3N4O and a molecular weight of 316.67 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)ethyl]-5-(trifluoromethyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name1-[2-(4-chlorophenoxy)ethyl]-5-(trifluoromethyl)triazole-4-carbonitrile
PubChem CID94944982
Molecular FormulaC12H8ClF3N4O
Molecular Weight316.67 g/mol
Exact Mass316.03
IUPAC Name1-[2-(4-chlorophenoxy)ethyl]-5-(trifluoromethyl)triazole-4-carbonitrile
SMILESN#Cc1nnn(CCOc2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C12H8ClF3N4O/c13-8-1-3-9(4-2-8)21-6-5-20-11(12(14,15)16)10(7-17)18-19-20/h1-4H,5-6H2
InChIKeyZYHRHJHFUAVOTP-UHFFFAOYSA-N
XLogP2.90
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.67
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(4-methoxyphenoxy)ethyl]-5-(trifluoromethyl)triazole-4-carbonitrile
CID 94945015
5-tert-butyl-1-[2-(4-chlorophenoxy)ethyl]triazole-4-carbonitrile
CID 82209240
1-[3-(4-methylphenoxy)propyl]-5-(trifluoromethyl)triazole-4-carbonitrile
CID 94945125
5-tert-butyl-1-[2-(4-chlorophenoxy)ethyl]triazol-4-amine
CID 79542486
[1-[2-(4-chlorophenoxy)ethyl]-5-methyltriazol-4-yl]methanol
CID 82209227
1-[2-(4-tert-butylphenoxy)ethyl]-5-cyclopropyltriazole-4-carbonitrile
CID 94945035
1-[2-(4-methylphenoxy)ethyl]-5-(2-methylpropyl)triazole-4-carbonitrile
CID 82209175
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
[1-[2-(4-chlorophenoxy)ethyl]-5-propyltriazol-4-yl]methanol
CID 82209233
2-[2-(4-chlorophenoxy)ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 8537992

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-5-(trifluoromethyl)triazole-4-carbonitrile?
The IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-5-(trifluoromethyl)triazole-4-carbonitrile (CID 94944982) is 1-[2-(4-chlorophenoxy)ethyl]-5-(trifluoromethyl)triazole-4-carbonitrile.
What is the SMILES notation for 1-[2-(4-chlorophenoxy)ethyl]-5-(trifluoromethyl)triazole-4-carbonitrile?
The canonical SMILES for 1-[2-(4-chlorophenoxy)ethyl]-5-(trifluoromethyl)triazole-4-carbonitrile is N#Cc1nnn(CCOc2ccc(Cl)cc2)c1C(F)(F)F.
What is the InChIKey of 1-[2-(4-chlorophenoxy)ethyl]-5-(trifluoromethyl)triazole-4-carbonitrile?
The InChIKey is ZYHRHJHFUAVOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N4O/c13-8-1-3-9(4-2-8)21-6-5-20-11(12(14,15)16)10(7-17)18-19-20/h1-4H,5-6H2.
What are the key properties of 1-[2-(4-chlorophenoxy)ethyl]-5-(trifluoromethyl)triazole-4-carbonitrile?
1-[2-(4-chlorophenoxy)ethyl]-5-(trifluoromethyl)triazole-4-carbonitrile has a molecular weight of 316.67 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenoxy)ethyl]-5-(trifluoromethyl)triazole-4-carbonitrile is sourced from PubChem (CID 94944982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).