[2-cyano-1-(2,6-difluorophenyl)-2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)ethenyl] acetate

C20H14F2N4O2 — CID 139808520

IUPAC[2-cyano-1-(2,6-difluorophenyl)-2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)ethenyl] acetate
SMILESCC(=O)OC(=C(C#N)c1nc(-c2ccccc2)nn1C)c1c(F)cccc1F
InChIInChI=1S/C20H14F2N4O2/c1-12(27)28-18(17-15(21)9-6-10-16(17)22)14(11-23)20-24-19(25-26(20)2)13-7-4-3-5-8-13/h3-10H,1-2H3
InChIKeyIBJOUBOHYJEDJX-UHFFFAOYSA-N
MW380.35 g/mol
LogP3.72
Rot. Bonds4

About [2-cyano-1-(2,6-difluorophenyl)-2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)ethenyl] acetate

[2-cyano-1-(2,6-difluorophenyl)-2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)ethenyl] acetate (PubChem CID 139808520) has the molecular formula C20H14F2N4O2 and a molecular weight of 380.35 g/mol. Its IUPAC name is [2-cyano-1-(2,6-difluorophenyl)-2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)ethenyl] acetate.

Molecular Properties

Compound Name[2-cyano-1-(2,6-difluorophenyl)-2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)ethenyl] acetate
PubChem CID139808520
Molecular FormulaC20H14F2N4O2
Molecular Weight380.35 g/mol
Exact Mass380.11
IUPAC Name[2-cyano-1-(2,6-difluorophenyl)-2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)ethenyl] acetate
SMILESCC(=O)OC(=C(C#N)c1nc(-c2ccccc2)nn1C)c1c(F)cccc1F
InChIInChI=1S/C20H14F2N4O2/c1-12(27)28-18(17-15(21)9-6-10-16(17)22)14(11-23)20-24-19(25-26(20)2)13-7-4-3-5-8-13/h3-10H,1-2H3
InChIKeyIBJOUBOHYJEDJX-UHFFFAOYSA-N
XLogP3.72
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-cyano-1-(2,6-difluorophenyl)-2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)ethenyl] acetate?
The IUPAC name of [2-cyano-1-(2,6-difluorophenyl)-2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)ethenyl] acetate (CID 139808520) is [2-cyano-1-(2,6-difluorophenyl)-2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)ethenyl] acetate.
What is the SMILES notation for [2-cyano-1-(2,6-difluorophenyl)-2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)ethenyl] acetate?
The canonical SMILES for [2-cyano-1-(2,6-difluorophenyl)-2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)ethenyl] acetate is CC(=O)OC(=C(C#N)c1nc(-c2ccccc2)nn1C)c1c(F)cccc1F.
What is the InChIKey of [2-cyano-1-(2,6-difluorophenyl)-2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)ethenyl] acetate?
The InChIKey is IBJOUBOHYJEDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N4O2/c1-12(27)28-18(17-15(21)9-6-10-16(17)22)14(11-23)20-24-19(25-26(20)2)13-7-4-3-5-8-13/h3-10H,1-2H3.
What are the key properties of [2-cyano-1-(2,6-difluorophenyl)-2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)ethenyl] acetate?
[2-cyano-1-(2,6-difluorophenyl)-2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)ethenyl] acetate has a molecular weight of 380.35 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-1-(2,6-difluorophenyl)-2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)ethenyl] acetate is sourced from PubChem (CID 139808520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).