5-butan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine

C8H13F3N4 — CID 126712928

IUPAC5-butan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine
SMILESCCC(C)c1nc(N)nn1CC(F)(F)F
InChIInChI=1S/C8H13F3N4/c1-3-5(2)6-13-7(12)14-15(6)4-8(9,10)11/h5H,3-4H2,1-2H3,(H2,12,14)
InChIKeyNJUAORDCVDRAQV-UHFFFAOYSA-N
MW222.21 g/mol
LogP1.94
Rot. Bonds3

About 5-butan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine

5-butan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine (PubChem CID 126712928) has the molecular formula C8H13F3N4 and a molecular weight of 222.21 g/mol. Its IUPAC name is 5-butan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-butan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine
PubChem CID126712928
Molecular FormulaC8H13F3N4
Molecular Weight222.21 g/mol
Exact Mass222.11
IUPAC Name5-butan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine
SMILESCCC(C)c1nc(N)nn1CC(F)(F)F
InChIInChI=1S/C8H13F3N4/c1-3-5(2)6-13-7(12)14-15(6)4-8(9,10)11/h5H,3-4H2,1-2H3,(H2,12,14)
InChIKeyNJUAORDCVDRAQV-UHFFFAOYSA-N
XLogP1.94
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine?
The IUPAC name of 5-butan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine (CID 126712928) is 5-butan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-butan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine?
The canonical SMILES for 5-butan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine is CCC(C)c1nc(N)nn1CC(F)(F)F.
What is the InChIKey of 5-butan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine?
The InChIKey is NJUAORDCVDRAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N4/c1-3-5(2)6-13-7(12)14-15(6)4-8(9,10)11/h5H,3-4H2,1-2H3,(H2,12,14).
What are the key properties of 5-butan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine?
5-butan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine has a molecular weight of 222.21 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 126712928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).