(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethanamine

C8H13F3N4 — CID 59438765

IUPAC(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethanamine
SMILESCCn1c(CC(F)(F)F)nnc1[C@@H](C)N
InChIInChI=1S/C8H13F3N4/c1-3-15-6(4-8(9,10)11)13-14-7(15)5(2)12/h5H,3-4,12H2,1-2H3/t5-/m1/s1
InChIKeyHBBROLAUZHVJLM-RXMQYKEDSA-N
MW222.21 g/mol
LogP1.42
Rot. Bonds3

About (1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethanamine

(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethanamine (PubChem CID 59438765) has the molecular formula C8H13F3N4 and a molecular weight of 222.21 g/mol. Its IUPAC name is (1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethanamine
PubChem CID59438765
Molecular FormulaC8H13F3N4
Molecular Weight222.21 g/mol
Exact Mass222.11
IUPAC Name(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethanamine
SMILESCCn1c(CC(F)(F)F)nnc1[C@@H](C)N
InChIInChI=1S/C8H13F3N4/c1-3-15-6(4-8(9,10)11)13-14-7(15)5(2)12/h5H,3-4,12H2,1-2H3/t5-/m1/s1
InChIKeyHBBROLAUZHVJLM-RXMQYKEDSA-N
XLogP1.42
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 ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of (1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethanamine (CID 59438765) is (1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for (1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for (1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethanamine is CCn1c(CC(F)(F)F)nnc1[C@@H](C)N.
What is the InChIKey of (1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is HBBROLAUZHVJLM-RXMQYKEDSA-N. The full InChI is InChI=1S/C8H13F3N4/c1-3-15-6(4-8(9,10)11)13-14-7(15)5(2)12/h5H,3-4,12H2,1-2H3/t5-/m1/s1.
What are the key properties of (1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethanamine?
(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 222.21 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 59438765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).