[2-cyano-5-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl] ethyl carbonate

C14H11F3N4O4 — CID 15790129

IUPAC[2-cyano-5-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl] ethyl carbonate
SMILESCCOC(=O)Oc1cc(-n2nc(C(F)F)n(C)c2=O)c(F)cc1C#N
InChIInChI=1S/C14H11F3N4O4/c1-3-24-14(23)25-10-5-9(8(15)4-7(10)6-18)21-13(22)20(2)12(19-21)11(16)17/h4-5,11H,3H2,1-2H3
InChIKeyFJKIZVLASLQGAV-UHFFFAOYSA-N
MW356.26 g/mol
LogP2.05
Rot. Bonds4

About [2-cyano-5-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl] ethyl carbonate

[2-cyano-5-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl] ethyl carbonate (PubChem CID 15790129) has the molecular formula C14H11F3N4O4 and a molecular weight of 356.26 g/mol. Its IUPAC name is [2-cyano-5-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl] ethyl carbonate.

Molecular Properties

Compound Name[2-cyano-5-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl] ethyl carbonate
PubChem CID15790129
Molecular FormulaC14H11F3N4O4
Molecular Weight356.26 g/mol
Exact Mass356.07
IUPAC Name[2-cyano-5-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl] ethyl carbonate
SMILESCCOC(=O)Oc1cc(-n2nc(C(F)F)n(C)c2=O)c(F)cc1C#N
InChIInChI=1S/C14H11F3N4O4/c1-3-24-14(23)25-10-5-9(8(15)4-7(10)6-18)21-13(22)20(2)12(19-21)11(16)17/h4-5,11H,3H2,1-2H3
InChIKeyFJKIZVLASLQGAV-UHFFFAOYSA-N
XLogP2.05
TPSA99.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-cyano-5-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl] ethyl carbonate?
The IUPAC name of [2-cyano-5-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl] ethyl carbonate (CID 15790129) is [2-cyano-5-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl] ethyl carbonate.
What is the SMILES notation for [2-cyano-5-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl] ethyl carbonate?
The canonical SMILES for [2-cyano-5-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl] ethyl carbonate is CCOC(=O)Oc1cc(-n2nc(C(F)F)n(C)c2=O)c(F)cc1C#N.
What is the InChIKey of [2-cyano-5-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl] ethyl carbonate?
The InChIKey is FJKIZVLASLQGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N4O4/c1-3-24-14(23)25-10-5-9(8(15)4-7(10)6-18)21-13(22)20(2)12(19-21)11(16)17/h4-5,11H,3H2,1-2H3.
What are the key properties of [2-cyano-5-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl] ethyl carbonate?
[2-cyano-5-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl] ethyl carbonate has a molecular weight of 356.26 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-5-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl] ethyl carbonate is sourced from PubChem (CID 15790129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).