5-tert-butyl-1-(2,2,2-trifluoroethyl)triazole

C8H12F3N3 — CID 58403048

IUPAC5-tert-butyl-1-(2,2,2-trifluoroethyl)triazole
SMILESCC(C)(C)c1cnnn1CC(F)(F)F
InChIInChI=1S/C8H12F3N3/c1-7(2,3)6-4-12-13-14(6)5-8(9,10)11/h4H,5H2,1-3H3
InChIKeyCTWNRJDRWLXNCO-UHFFFAOYSA-N
MW207.20 g/mol
LogP2.14
Rot. Bonds1

About 5-tert-butyl-1-(2,2,2-trifluoroethyl)triazole

5-tert-butyl-1-(2,2,2-trifluoroethyl)triazole (PubChem CID 58403048) has the molecular formula C8H12F3N3 and a molecular weight of 207.20 g/mol. Its IUPAC name is 5-tert-butyl-1-(2,2,2-trifluoroethyl)triazole.

Molecular Properties

Compound Name5-tert-butyl-1-(2,2,2-trifluoroethyl)triazole
PubChem CID58403048
Molecular FormulaC8H12F3N3
Molecular Weight207.20 g/mol
Exact Mass207.10
IUPAC Name5-tert-butyl-1-(2,2,2-trifluoroethyl)triazole
SMILESCC(C)(C)c1cnnn1CC(F)(F)F
InChIInChI=1S/C8H12F3N3/c1-7(2,3)6-4-12-13-14(6)5-8(9,10)11/h4H,5H2,1-3H3
InChIKeyCTWNRJDRWLXNCO-UHFFFAOYSA-N
XLogP2.14
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.20
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-(2,2,2-trifluoroethyl)triazole?
The IUPAC name of 5-tert-butyl-1-(2,2,2-trifluoroethyl)triazole (CID 58403048) is 5-tert-butyl-1-(2,2,2-trifluoroethyl)triazole.
What is the SMILES notation for 5-tert-butyl-1-(2,2,2-trifluoroethyl)triazole?
The canonical SMILES for 5-tert-butyl-1-(2,2,2-trifluoroethyl)triazole is CC(C)(C)c1cnnn1CC(F)(F)F.
What is the InChIKey of 5-tert-butyl-1-(2,2,2-trifluoroethyl)triazole?
The InChIKey is CTWNRJDRWLXNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3/c1-7(2,3)6-4-12-13-14(6)5-8(9,10)11/h4H,5H2,1-3H3.
What are the key properties of 5-tert-butyl-1-(2,2,2-trifluoroethyl)triazole?
5-tert-butyl-1-(2,2,2-trifluoroethyl)triazole has a molecular weight of 207.20 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-(2,2,2-trifluoroethyl)triazole is sourced from PubChem (CID 58403048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).