4-tert-butyl-2-methyl-3-(trifluoromethyl)-3H-1,2,4-triazole

C8H14F3N3 — CID 69384025

IUPAC4-tert-butyl-2-methyl-3-(trifluoromethyl)-3H-1,2,4-triazole
SMILESCN1N=CN(C(C)(C)C)C1C(F)(F)F
InChIInChI=1S/C8H14F3N3/c1-7(2,3)14-5-12-13(4)6(14)8(9,10)11/h5-6H,1-4H3
InChIKeyYYAWDICODWQHEZ-UHFFFAOYSA-N
MW209.22 g/mol
LogP1.86
Rot. Bonds

About 4-tert-butyl-2-methyl-3-(trifluoromethyl)-3H-1,2,4-triazole

4-tert-butyl-2-methyl-3-(trifluoromethyl)-3H-1,2,4-triazole (PubChem CID 69384025) has the molecular formula C8H14F3N3 and a molecular weight of 209.22 g/mol. Its IUPAC name is 4-tert-butyl-2-methyl-3-(trifluoromethyl)-3H-1,2,4-triazole.

Molecular Properties

Compound Name4-tert-butyl-2-methyl-3-(trifluoromethyl)-3H-1,2,4-triazole
PubChem CID69384025
Molecular FormulaC8H14F3N3
Molecular Weight209.22 g/mol
Exact Mass209.11
IUPAC Name4-tert-butyl-2-methyl-3-(trifluoromethyl)-3H-1,2,4-triazole
SMILESCN1N=CN(C(C)(C)C)C1C(F)(F)F
InChIInChI=1S/C8H14F3N3/c1-7(2,3)14-5-12-13(4)6(14)8(9,10)11/h5-6H,1-4H3
InChIKeyYYAWDICODWQHEZ-UHFFFAOYSA-N
XLogP1.86
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.22
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-methyl-3-(trifluoromethyl)-3H-1,2,4-triazole?
The IUPAC name of 4-tert-butyl-2-methyl-3-(trifluoromethyl)-3H-1,2,4-triazole (CID 69384025) is 4-tert-butyl-2-methyl-3-(trifluoromethyl)-3H-1,2,4-triazole.
What is the SMILES notation for 4-tert-butyl-2-methyl-3-(trifluoromethyl)-3H-1,2,4-triazole?
The canonical SMILES for 4-tert-butyl-2-methyl-3-(trifluoromethyl)-3H-1,2,4-triazole is CN1N=CN(C(C)(C)C)C1C(F)(F)F.
What is the InChIKey of 4-tert-butyl-2-methyl-3-(trifluoromethyl)-3H-1,2,4-triazole?
The InChIKey is YYAWDICODWQHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3N3/c1-7(2,3)14-5-12-13(4)6(14)8(9,10)11/h5-6H,1-4H3.
What are the key properties of 4-tert-butyl-2-methyl-3-(trifluoromethyl)-3H-1,2,4-triazole?
4-tert-butyl-2-methyl-3-(trifluoromethyl)-3H-1,2,4-triazole has a molecular weight of 209.22 g/mol, XLogP of 1.86, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-methyl-3-(trifluoromethyl)-3H-1,2,4-triazole is sourced from PubChem (CID 69384025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).