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

C3HF4N3 — CID 22956420

IUPAC3-fluoro-5-(trifluoromethyl)-1H-1,2,4-triazole
SMILESFc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C3HF4N3/c4-2-8-1(9-10-2)3(5,6)7/h(H,8,9,10)
InChIKeyOLAYAIQURPMYKW-UHFFFAOYSA-N
MW155.05 g/mol
LogP0.96
Rot. Bonds

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

3-fluoro-5-(trifluoromethyl)-1H-1,2,4-triazole (PubChem CID 22956420) has the molecular formula C3HF4N3 and a molecular weight of 155.05 g/mol. Its IUPAC name is 3-fluoro-5-(trifluoromethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-fluoro-5-(trifluoromethyl)-1H-1,2,4-triazole
PubChem CID22956420
Molecular FormulaC3HF4N3
Molecular Weight155.05 g/mol
Exact Mass155.01
IUPAC Name3-fluoro-5-(trifluoromethyl)-1H-1,2,4-triazole
SMILESFc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C3HF4N3/c4-2-8-1(9-10-2)3(5,6)7/h(H,8,9,10)
InChIKeyOLAYAIQURPMYKW-UHFFFAOYSA-N
XLogP0.96
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.05
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(trifluoromethyl)-1H-1,2,4-triazole?
The IUPAC name of 3-fluoro-5-(trifluoromethyl)-1H-1,2,4-triazole (CID 22956420) is 3-fluoro-5-(trifluoromethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-fluoro-5-(trifluoromethyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-fluoro-5-(trifluoromethyl)-1H-1,2,4-triazole is Fc1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of 3-fluoro-5-(trifluoromethyl)-1H-1,2,4-triazole?
The InChIKey is OLAYAIQURPMYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C3HF4N3/c4-2-8-1(9-10-2)3(5,6)7/h(H,8,9,10).
What are the key properties of 3-fluoro-5-(trifluoromethyl)-1H-1,2,4-triazole?
3-fluoro-5-(trifluoromethyl)-1H-1,2,4-triazole has a molecular weight of 155.05 g/mol, XLogP of 0.96, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(trifluoromethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 22956420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).