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

C7H2F6N6O — CID 87804689

IUPAC[3-fluoro-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
SMILESO=C(n1cncn1)n1nc(F)nc1C(F)(F)C(F)(F)F
InChIInChI=1S/C7H2F6N6O/c8-4-16-3(6(9,10)7(11,12)13)19(17-4)5(20)18-2-14-1-15-18/h1-2H
InChIKeyGGKDPFCHPGYRAL-UHFFFAOYSA-N
MW300.12 g/mol
LogP1.18
Rot. Bonds1

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

[3-fluoro-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone (PubChem CID 87804689) has the molecular formula C7H2F6N6O and a molecular weight of 300.12 g/mol. Its IUPAC name is [3-fluoro-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone.

Molecular Properties

Compound Name[3-fluoro-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
PubChem CID87804689
Molecular FormulaC7H2F6N6O
Molecular Weight300.12 g/mol
Exact Mass300.02
IUPAC Name[3-fluoro-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
SMILESO=C(n1cncn1)n1nc(F)nc1C(F)(F)C(F)(F)F
InChIInChI=1S/C7H2F6N6O/c8-4-16-3(6(9,10)7(11,12)13)19(17-4)5(20)18-2-14-1-15-18/h1-2H
InChIKeyGGKDPFCHPGYRAL-UHFFFAOYSA-N
XLogP1.18
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.12
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The IUPAC name of [3-fluoro-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone (CID 87804689) is [3-fluoro-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone.
What is the SMILES notation for [3-fluoro-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The canonical SMILES for [3-fluoro-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone is O=C(n1cncn1)n1nc(F)nc1C(F)(F)C(F)(F)F.
What is the InChIKey of [3-fluoro-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The InChIKey is GGKDPFCHPGYRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2F6N6O/c8-4-16-3(6(9,10)7(11,12)13)19(17-4)5(20)18-2-14-1-15-18/h1-2H.
What are the key properties of [3-fluoro-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
[3-fluoro-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone has a molecular weight of 300.12 g/mol, XLogP of 1.18, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone is sourced from PubChem (CID 87804689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).