3,5-bis(1,2,2-trifluoroethenyl)-1H-1,2,4-triazole

C6HF6N3 — CID 89333930

IUPAC3,5-bis(1,2,2-trifluoroethenyl)-1H-1,2,4-triazole
SMILESFC(F)=C(F)c1n[nH]c(C(F)=C(F)F)n1
InChIInChI=1S/C6HF6N3/c7-1(3(9)10)5-13-6(15-14-5)2(8)4(11)12/h(H,13,14,15)
InChIKeyVCLZALXWKXRZSM-UHFFFAOYSA-N
MW229.08 g/mol
LogP2.87
Rot. Bonds2

About 3,5-bis(1,2,2-trifluoroethenyl)-1H-1,2,4-triazole

3,5-bis(1,2,2-trifluoroethenyl)-1H-1,2,4-triazole (PubChem CID 89333930) has the molecular formula C6HF6N3 and a molecular weight of 229.08 g/mol. Its IUPAC name is 3,5-bis(1,2,2-trifluoroethenyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3,5-bis(1,2,2-trifluoroethenyl)-1H-1,2,4-triazole
PubChem CID89333930
Molecular FormulaC6HF6N3
Molecular Weight229.08 g/mol
Exact Mass229.01
IUPAC Name3,5-bis(1,2,2-trifluoroethenyl)-1H-1,2,4-triazole
SMILESFC(F)=C(F)c1n[nH]c(C(F)=C(F)F)n1
InChIInChI=1S/C6HF6N3/c7-1(3(9)10)5-13-6(15-14-5)2(8)4(11)12/h(H,13,14,15)
InChIKeyVCLZALXWKXRZSM-UHFFFAOYSA-N
XLogP2.87
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.08
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(1,2,2-trifluoroethenyl)-1H-1,2,4-triazole?
The IUPAC name of 3,5-bis(1,2,2-trifluoroethenyl)-1H-1,2,4-triazole (CID 89333930) is 3,5-bis(1,2,2-trifluoroethenyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3,5-bis(1,2,2-trifluoroethenyl)-1H-1,2,4-triazole?
The canonical SMILES for 3,5-bis(1,2,2-trifluoroethenyl)-1H-1,2,4-triazole is FC(F)=C(F)c1n[nH]c(C(F)=C(F)F)n1.
What is the InChIKey of 3,5-bis(1,2,2-trifluoroethenyl)-1H-1,2,4-triazole?
The InChIKey is VCLZALXWKXRZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HF6N3/c7-1(3(9)10)5-13-6(15-14-5)2(8)4(11)12/h(H,13,14,15).
What are the key properties of 3,5-bis(1,2,2-trifluoroethenyl)-1H-1,2,4-triazole?
3,5-bis(1,2,2-trifluoroethenyl)-1H-1,2,4-triazole has a molecular weight of 229.08 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(1,2,2-trifluoroethenyl)-1H-1,2,4-triazole is sourced from PubChem (CID 89333930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).