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

C7H2BrF5N6O — CID 87804164

IUPAC[5-bromo-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
SMILESO=C(n1cncn1)n1nc(C(F)(F)C(F)(F)F)nc1Br
InChIInChI=1S/C7H2BrF5N6O/c8-4-16-3(6(9,10)7(11,12)13)17-19(4)5(20)18-2-14-1-15-18/h1-2H
InChIKeyAJQOMDDFCQWHCR-UHFFFAOYSA-N
MW361.03 g/mol
LogP1.80
Rot. Bonds1

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

[5-bromo-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone (PubChem CID 87804164) has the molecular formula C7H2BrF5N6O and a molecular weight of 361.03 g/mol. Its IUPAC name is [5-bromo-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone.

Molecular Properties

Compound Name[5-bromo-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
PubChem CID87804164
Molecular FormulaC7H2BrF5N6O
Molecular Weight361.03 g/mol
Exact Mass359.94
IUPAC Name[5-bromo-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
SMILESO=C(n1cncn1)n1nc(C(F)(F)C(F)(F)F)nc1Br
InChIInChI=1S/C7H2BrF5N6O/c8-4-16-3(6(9,10)7(11,12)13)17-19(4)5(20)18-2-14-1-15-18/h1-2H
InChIKeyAJQOMDDFCQWHCR-UHFFFAOYSA-N
XLogP1.80
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.03
LogP ≤ 51.80
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 [5-bromo-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The IUPAC name of [5-bromo-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone (CID 87804164) is [5-bromo-3-(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 [5-bromo-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The canonical SMILES for [5-bromo-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone is O=C(n1cncn1)n1nc(C(F)(F)C(F)(F)F)nc1Br.
What is the InChIKey of [5-bromo-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The InChIKey is AJQOMDDFCQWHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2BrF5N6O/c8-4-16-3(6(9,10)7(11,12)13)17-19(4)5(20)18-2-14-1-15-18/h1-2H.
What are the key properties of [5-bromo-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
[5-bromo-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone has a molecular weight of 361.03 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone is sourced from PubChem (CID 87804164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).