[5-fluoro-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone

C6H2F4N6O — CID 69384038

IUPAC[5-fluoro-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
SMILESO=C(n1cncn1)n1nc(C(F)(F)F)nc1F
InChIInChI=1S/C6H2F4N6O/c7-4-13-3(6(8,9)10)14-16(4)5(17)15-2-11-1-12-15/h1-2H
InChIKeyZDTRHVXCPKWKKL-UHFFFAOYSA-N
MW250.12 g/mol
LogP0.54
Rot. Bonds

About [5-fluoro-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone

[5-fluoro-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone (PubChem CID 69384038) has the molecular formula C6H2F4N6O and a molecular weight of 250.12 g/mol. Its IUPAC name is [5-fluoro-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone.

Molecular Properties

Compound Name[5-fluoro-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
PubChem CID69384038
Molecular FormulaC6H2F4N6O
Molecular Weight250.12 g/mol
Exact Mass250.02
IUPAC Name[5-fluoro-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
SMILESO=C(n1cncn1)n1nc(C(F)(F)F)nc1F
InChIInChI=1S/C6H2F4N6O/c7-4-13-3(6(8,9)10)14-16(4)5(17)15-2-11-1-12-15/h1-2H
InChIKeyZDTRHVXCPKWKKL-UHFFFAOYSA-N
XLogP0.54
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.12
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-fluoro-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The IUPAC name of [5-fluoro-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone (CID 69384038) is [5-fluoro-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone.
What is the SMILES notation for [5-fluoro-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The canonical SMILES for [5-fluoro-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone is O=C(n1cncn1)n1nc(C(F)(F)F)nc1F.
What is the InChIKey of [5-fluoro-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The InChIKey is ZDTRHVXCPKWKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2F4N6O/c7-4-13-3(6(8,9)10)14-16(4)5(17)15-2-11-1-12-15/h1-2H.
What are the key properties of [5-fluoro-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
[5-fluoro-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone has a molecular weight of 250.12 g/mol, XLogP of 0.54, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone is sourced from PubChem (CID 69384038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).