5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-1,2,4-triazole

C6H8F3N3 — CID 141219843

IUPAC5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-1,2,4-triazole
SMILESCC(C)(c1ncn[nH]1)C(F)(F)F
InChIInChI=1S/C6H8F3N3/c1-5(2,6(7,8)9)4-10-3-11-12-4/h3H,1-2H3,(H,10,11,12)
InChIKeyVRKHJNCBOQJJBE-UHFFFAOYSA-N
MW179.15 g/mol
LogP1.64
Rot. Bonds1

About 5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-1,2,4-triazole

5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-1,2,4-triazole (PubChem CID 141219843) has the molecular formula C6H8F3N3 and a molecular weight of 179.15 g/mol. Its IUPAC name is 5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-1,2,4-triazole
PubChem CID141219843
Molecular FormulaC6H8F3N3
Molecular Weight179.15 g/mol
Exact Mass179.07
IUPAC Name5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-1,2,4-triazole
SMILESCC(C)(c1ncn[nH]1)C(F)(F)F
InChIInChI=1S/C6H8F3N3/c1-5(2,6(7,8)9)4-10-3-11-12-4/h3H,1-2H3,(H,10,11,12)
InChIKeyVRKHJNCBOQJJBE-UHFFFAOYSA-N
XLogP1.64
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.15
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-1,2,4-triazole?
The IUPAC name of 5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-1,2,4-triazole (CID 141219843) is 5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-1,2,4-triazole?
The canonical SMILES for 5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-1,2,4-triazole is CC(C)(c1ncn[nH]1)C(F)(F)F.
What is the InChIKey of 5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-1,2,4-triazole?
The InChIKey is VRKHJNCBOQJJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3N3/c1-5(2,6(7,8)9)4-10-3-11-12-4/h3H,1-2H3,(H,10,11,12).
What are the key properties of 5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-1,2,4-triazole?
5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-1,2,4-triazole has a molecular weight of 179.15 g/mol, XLogP of 1.64, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-1,2,4-triazole is sourced from PubChem (CID 141219843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).