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

C8H5F5N6O — CID 87803426

IUPAC[3-methyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
SMILESCc1nc(C(F)(F)C(F)(F)F)n(C(=O)n2cncn2)n1
InChIInChI=1S/C8H5F5N6O/c1-4-16-5(7(9,10)8(11,12)13)19(17-4)6(20)18-3-14-2-15-18/h2-3H,1H3
InChIKeyJLEWJSSXBIKIIG-UHFFFAOYSA-N
MW296.16 g/mol
LogP1.35
Rot. Bonds1

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

[3-methyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone (PubChem CID 87803426) has the molecular formula C8H5F5N6O and a molecular weight of 296.16 g/mol. Its IUPAC name is [3-methyl-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-methyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
PubChem CID87803426
Molecular FormulaC8H5F5N6O
Molecular Weight296.16 g/mol
Exact Mass296.04
IUPAC Name[3-methyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
SMILESCc1nc(C(F)(F)C(F)(F)F)n(C(=O)n2cncn2)n1
InChIInChI=1S/C8H5F5N6O/c1-4-16-5(7(9,10)8(11,12)13)19(17-4)6(20)18-3-14-2-15-18/h2-3H,1H3
InChIKeyJLEWJSSXBIKIIG-UHFFFAOYSA-N
XLogP1.35
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 51.35
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-methyl-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-methyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone (CID 87803426) is [3-methyl-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-methyl-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-methyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone is Cc1nc(C(F)(F)C(F)(F)F)n(C(=O)n2cncn2)n1.
What is the InChIKey of [3-methyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The InChIKey is JLEWJSSXBIKIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F5N6O/c1-4-16-5(7(9,10)8(11,12)13)19(17-4)6(20)18-3-14-2-15-18/h2-3H,1H3.
What are the key properties of [3-methyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
[3-methyl-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 296.16 g/mol, XLogP of 1.35, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-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 87803426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).