5-tert-butyl-1-(2,2,2-trifluoroethyl)triazol-4-amine

C8H13F3N4 — CID 79542190

IUPAC5-tert-butyl-1-(2,2,2-trifluoroethyl)triazol-4-amine
SMILESCC(C)(C)c1c(N)nnn1CC(F)(F)F
InChIInChI=1S/C8H13F3N4/c1-7(2,3)5-6(12)13-14-15(5)4-8(9,10)11/h4,12H2,1-3H3
InChIKeyPPCQYBSMEVGEKC-UHFFFAOYSA-N
MW222.21 g/mol
LogP1.72
Rot. Bonds1

About 5-tert-butyl-1-(2,2,2-trifluoroethyl)triazol-4-amine

5-tert-butyl-1-(2,2,2-trifluoroethyl)triazol-4-amine (PubChem CID 79542190) has the molecular formula C8H13F3N4 and a molecular weight of 222.21 g/mol. Its IUPAC name is 5-tert-butyl-1-(2,2,2-trifluoroethyl)triazol-4-amine.

Molecular Properties

Compound Name5-tert-butyl-1-(2,2,2-trifluoroethyl)triazol-4-amine
PubChem CID79542190
Molecular FormulaC8H13F3N4
Molecular Weight222.21 g/mol
Exact Mass222.11
IUPAC Name5-tert-butyl-1-(2,2,2-trifluoroethyl)triazol-4-amine
SMILESCC(C)(C)c1c(N)nnn1CC(F)(F)F
InChIInChI=1S/C8H13F3N4/c1-7(2,3)5-6(12)13-14-15(5)4-8(9,10)11/h4,12H2,1-3H3
InChIKeyPPCQYBSMEVGEKC-UHFFFAOYSA-N
XLogP1.72
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-(2,2,2-trifluoroethyl)triazol-4-amine?
The IUPAC name of 5-tert-butyl-1-(2,2,2-trifluoroethyl)triazol-4-amine (CID 79542190) is 5-tert-butyl-1-(2,2,2-trifluoroethyl)triazol-4-amine.
What is the SMILES notation for 5-tert-butyl-1-(2,2,2-trifluoroethyl)triazol-4-amine?
The canonical SMILES for 5-tert-butyl-1-(2,2,2-trifluoroethyl)triazol-4-amine is CC(C)(C)c1c(N)nnn1CC(F)(F)F.
What is the InChIKey of 5-tert-butyl-1-(2,2,2-trifluoroethyl)triazol-4-amine?
The InChIKey is PPCQYBSMEVGEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N4/c1-7(2,3)5-6(12)13-14-15(5)4-8(9,10)11/h4,12H2,1-3H3.
What are the key properties of 5-tert-butyl-1-(2,2,2-trifluoroethyl)triazol-4-amine?
5-tert-butyl-1-(2,2,2-trifluoroethyl)triazol-4-amine has a molecular weight of 222.21 g/mol, XLogP of 1.72, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-(2,2,2-trifluoroethyl)triazol-4-amine is sourced from PubChem (CID 79542190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).