3-ethyl-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

C6H8F3N3 — CID 61279554

IUPAC3-ethyl-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
SMILESCCc1n[nH]c(CC(F)(F)F)n1
InChIInChI=1S/C6H8F3N3/c1-2-4-10-5(12-11-4)3-6(7,8)9/h2-3H2,1H3,(H,10,11,12)
InChIKeyPLOKFVJEYIEYLG-UHFFFAOYSA-N
MW179.14 g/mol
LogP1.47
Rot. Bonds2

About 3-ethyl-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

3-ethyl-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole (PubChem CID 61279554) has the molecular formula C6H8F3N3 and a molecular weight of 179.14 g/mol. Its IUPAC name is 3-ethyl-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-ethyl-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
PubChem CID61279554
Molecular FormulaC6H8F3N3
Molecular Weight179.14 g/mol
Exact Mass179.07
IUPAC Name3-ethyl-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
SMILESCCc1n[nH]c(CC(F)(F)F)n1
InChIInChI=1S/C6H8F3N3/c1-2-4-10-5(12-11-4)3-6(7,8)9/h2-3H2,1H3,(H,10,11,12)
InChIKeyPLOKFVJEYIEYLG-UHFFFAOYSA-N
XLogP1.47
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.14
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole?
The IUPAC name of 3-ethyl-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole (CID 61279554) is 3-ethyl-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-ethyl-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-ethyl-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole is CCc1n[nH]c(CC(F)(F)F)n1.
What is the InChIKey of 3-ethyl-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole?
The InChIKey is PLOKFVJEYIEYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3N3/c1-2-4-10-5(12-11-4)3-6(7,8)9/h2-3H2,1H3,(H,10,11,12).
What are the key properties of 3-ethyl-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole?
3-ethyl-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole has a molecular weight of 179.14 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 61279554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).