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

C4H3F4N3 — CID 58361882

IUPAC3-fluoro-5-(1,1,2-trifluoroethyl)-1H-1,2,4-triazole
SMILESFCC(F)(F)c1nc(F)n[nH]1
InChIInChI=1S/C4H3F4N3/c5-1-4(7,8)2-9-3(6)11-10-2/h1H2,(H,9,10,11)
InChIKeyAVGNPHSSFJIZHI-UHFFFAOYSA-N
MW169.08 g/mol
LogP1.01
Rot. Bonds2

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

3-fluoro-5-(1,1,2-trifluoroethyl)-1H-1,2,4-triazole (PubChem CID 58361882) has the molecular formula C4H3F4N3 and a molecular weight of 169.08 g/mol. Its IUPAC name is 3-fluoro-5-(1,1,2-trifluoroethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-fluoro-5-(1,1,2-trifluoroethyl)-1H-1,2,4-triazole
PubChem CID58361882
Molecular FormulaC4H3F4N3
Molecular Weight169.08 g/mol
Exact Mass169.03
IUPAC Name3-fluoro-5-(1,1,2-trifluoroethyl)-1H-1,2,4-triazole
SMILESFCC(F)(F)c1nc(F)n[nH]1
InChIInChI=1S/C4H3F4N3/c5-1-4(7,8)2-9-3(6)11-10-2/h1H2,(H,9,10,11)
InChIKeyAVGNPHSSFJIZHI-UHFFFAOYSA-N
XLogP1.01
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.08
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(1,1,2-trifluoroethyl)-1H-1,2,4-triazole?
The IUPAC name of 3-fluoro-5-(1,1,2-trifluoroethyl)-1H-1,2,4-triazole (CID 58361882) is 3-fluoro-5-(1,1,2-trifluoroethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-fluoro-5-(1,1,2-trifluoroethyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-fluoro-5-(1,1,2-trifluoroethyl)-1H-1,2,4-triazole is FCC(F)(F)c1nc(F)n[nH]1.
What is the InChIKey of 3-fluoro-5-(1,1,2-trifluoroethyl)-1H-1,2,4-triazole?
The InChIKey is AVGNPHSSFJIZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3F4N3/c5-1-4(7,8)2-9-3(6)11-10-2/h1H2,(H,9,10,11).
What are the key properties of 3-fluoro-5-(1,1,2-trifluoroethyl)-1H-1,2,4-triazole?
3-fluoro-5-(1,1,2-trifluoroethyl)-1H-1,2,4-triazole has a molecular weight of 169.08 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(1,1,2-trifluoroethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 58361882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).