1-(2-methylpropyl)-5-(trifluoromethyl)triazole-4-carbonitrile

C8H9F3N4 — CID 82208738

IUPAC1-(2-methylpropyl)-5-(trifluoromethyl)triazole-4-carbonitrile
SMILESCC(C)Cn1nnc(C#N)c1C(F)(F)F
InChIInChI=1S/C8H9F3N4/c1-5(2)4-15-7(8(9,10)11)6(3-12)13-14-15/h5H,4H2,1-2H3
InChIKeyOHVOAYQJCUSJMG-UHFFFAOYSA-N
MW218.18 g/mol
LogP1.82
Rot. Bonds2

About 1-(2-methylpropyl)-5-(trifluoromethyl)triazole-4-carbonitrile

1-(2-methylpropyl)-5-(trifluoromethyl)triazole-4-carbonitrile (PubChem CID 82208738) has the molecular formula C8H9F3N4 and a molecular weight of 218.18 g/mol. Its IUPAC name is 1-(2-methylpropyl)-5-(trifluoromethyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name1-(2-methylpropyl)-5-(trifluoromethyl)triazole-4-carbonitrile
PubChem CID82208738
Molecular FormulaC8H9F3N4
Molecular Weight218.18 g/mol
Exact Mass218.08
IUPAC Name1-(2-methylpropyl)-5-(trifluoromethyl)triazole-4-carbonitrile
SMILESCC(C)Cn1nnc(C#N)c1C(F)(F)F
InChIInChI=1S/C8H9F3N4/c1-5(2)4-15-7(8(9,10)11)6(3-12)13-14-15/h5H,4H2,1-2H3
InChIKeyOHVOAYQJCUSJMG-UHFFFAOYSA-N
XLogP1.82
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.18
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methylpropyl)-5-[4-(trifluoromethyl)phenyl]triazole-4-carbonitrile
CID 82208762
1-[2-(4-methoxyphenoxy)ethyl]-5-(trifluoromethyl)triazole-4-carbonitrile
CID 94945015
1-[3-(4-methylphenoxy)propyl]-5-(trifluoromethyl)triazole-4-carbonitrile
CID 94945125
5-(4-chlorophenyl)-1-(2-methylpropyl)triazole-4-carbonitrile
CID 82208681
1-[2-(4-chlorophenoxy)ethyl]-5-(trifluoromethyl)triazole-4-carbonitrile
CID 94944982
5-tert-butyl-1-propyltriazole-4-carbonitrile
CID 69382836
5-(3-methylphenyl)-1-(2-methylpropyl)triazole-4-carbonitrile
CID 82208597
5-[(4-ethoxyphenyl)methyl]-1-(2-methylpropyl)triazole-4-carbonitrile
CID 82208657
1-butyl-5-tert-butyltriazole-4-carbonitrile
CID 69383379
1-(2-methylphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile
CID 82198253
1-(2-hydroxy-3-methylbutyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 114249970
1-[4-(dimethylamino)phenyl]-5-(trifluoromethyl)triazole-4-carbonitrile
CID 82199678

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-5-(trifluoromethyl)triazole-4-carbonitrile?
The IUPAC name of 1-(2-methylpropyl)-5-(trifluoromethyl)triazole-4-carbonitrile (CID 82208738) is 1-(2-methylpropyl)-5-(trifluoromethyl)triazole-4-carbonitrile.
What is the SMILES notation for 1-(2-methylpropyl)-5-(trifluoromethyl)triazole-4-carbonitrile?
The canonical SMILES for 1-(2-methylpropyl)-5-(trifluoromethyl)triazole-4-carbonitrile is CC(C)Cn1nnc(C#N)c1C(F)(F)F.
What is the InChIKey of 1-(2-methylpropyl)-5-(trifluoromethyl)triazole-4-carbonitrile?
The InChIKey is OHVOAYQJCUSJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N4/c1-5(2)4-15-7(8(9,10)11)6(3-12)13-14-15/h5H,4H2,1-2H3.
What are the key properties of 1-(2-methylpropyl)-5-(trifluoromethyl)triazole-4-carbonitrile?
1-(2-methylpropyl)-5-(trifluoromethyl)triazole-4-carbonitrile has a molecular weight of 218.18 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-5-(trifluoromethyl)triazole-4-carbonitrile is sourced from PubChem (CID 82208738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).