2-propan-2-yl-4-(trifluoromethyl)triazole

C6H8F3N3 — CID 91007234

IUPAC2-propan-2-yl-4-(trifluoromethyl)triazole
SMILESCC(C)n1ncc(C(F)(F)F)n1
InChIInChI=1S/C6H8F3N3/c1-4(2)12-10-3-5(11-12)6(7,8)9/h3-4H,1-2H3
InChIKeyVBARROQZUYISGA-UHFFFAOYSA-N
MW179.15 g/mol
LogP1.88
Rot. Bonds1

About 2-propan-2-yl-4-(trifluoromethyl)triazole

2-propan-2-yl-4-(trifluoromethyl)triazole (PubChem CID 91007234) has the molecular formula C6H8F3N3 and a molecular weight of 179.15 g/mol. Its IUPAC name is 2-propan-2-yl-4-(trifluoromethyl)triazole.

Molecular Properties

Compound Name2-propan-2-yl-4-(trifluoromethyl)triazole
PubChem CID91007234
Molecular FormulaC6H8F3N3
Molecular Weight179.15 g/mol
Exact Mass179.07
IUPAC Name2-propan-2-yl-4-(trifluoromethyl)triazole
SMILESCC(C)n1ncc(C(F)(F)F)n1
InChIInChI=1S/C6H8F3N3/c1-4(2)12-10-3-5(11-12)6(7,8)9/h3-4H,1-2H3
InChIKeyVBARROQZUYISGA-UHFFFAOYSA-N
XLogP1.88
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.15
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-4-(trifluoromethyl)triazole?
The IUPAC name of 2-propan-2-yl-4-(trifluoromethyl)triazole (CID 91007234) is 2-propan-2-yl-4-(trifluoromethyl)triazole.
What is the SMILES notation for 2-propan-2-yl-4-(trifluoromethyl)triazole?
The canonical SMILES for 2-propan-2-yl-4-(trifluoromethyl)triazole is CC(C)n1ncc(C(F)(F)F)n1.
What is the InChIKey of 2-propan-2-yl-4-(trifluoromethyl)triazole?
The InChIKey is VBARROQZUYISGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3N3/c1-4(2)12-10-3-5(11-12)6(7,8)9/h3-4H,1-2H3.
What are the key properties of 2-propan-2-yl-4-(trifluoromethyl)triazole?
2-propan-2-yl-4-(trifluoromethyl)triazole has a molecular weight of 179.15 g/mol, XLogP of 1.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-4-(trifluoromethyl)triazole is sourced from PubChem (CID 91007234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).