5-[3-[(E)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenyl]-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile

C19H9F5N4O3 — CID 122478139

IUPAC5-[3-[(E)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenyl]-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc(/C=C/c2ccc3c(c2)OC(F)(F)O3)cc(OC(F)(F)F)c1
InChIInChI=1S/C19H9F5N4O3/c20-18(21,22)29-13-6-11(5-12(8-13)17-14(9-25)26-28-27-17)2-1-10-3-4-15-16(7-10)31-19(23,24)30-15/h1-8H,(H,26,27,28)/b2-1+
InChIKeyDQMDXWXTKFLZJI-OWOJBTEDSA-N
MW436.30 g/mol
LogP4.73
Rot. Bonds4

About 5-[3-[(E)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenyl]-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile

5-[3-[(E)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenyl]-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile (PubChem CID 122478139) has the molecular formula C19H9F5N4O3 and a molecular weight of 436.30 g/mol. Its IUPAC name is 5-[3-[(E)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenyl]-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-[(E)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenyl]-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile
PubChem CID122478139
Molecular FormulaC19H9F5N4O3
Molecular Weight436.30 g/mol
Exact Mass436.06
IUPAC Name5-[3-[(E)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenyl]-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc(/C=C/c2ccc3c(c2)OC(F)(F)O3)cc(OC(F)(F)F)c1
InChIInChI=1S/C19H9F5N4O3/c20-18(21,22)29-13-6-11(5-12(8-13)17-14(9-25)26-28-27-17)2-1-10-3-4-15-16(7-10)31-19(23,24)30-15/h1-8H,(H,26,27,28)/b2-1+
InChIKeyDQMDXWXTKFLZJI-OWOJBTEDSA-N
XLogP4.73
TPSA93.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.30
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(E)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenyl]-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-[(E)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenyl]-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile (CID 122478139) is 5-[3-[(E)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenyl]-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-[(E)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenyl]-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-[(E)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenyl]-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1cc(/C=C/c2ccc3c(c2)OC(F)(F)O3)cc(OC(F)(F)F)c1.
What is the InChIKey of 5-[3-[(E)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenyl]-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is DQMDXWXTKFLZJI-OWOJBTEDSA-N. The full InChI is InChI=1S/C19H9F5N4O3/c20-18(21,22)29-13-6-11(5-12(8-13)17-14(9-25)26-28-27-17)2-1-10-3-4-15-16(7-10)31-19(23,24)30-15/h1-8H,(H,26,27,28)/b2-1+.
What are the key properties of 5-[3-[(E)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenyl]-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile?
5-[3-[(E)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenyl]-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 436.30 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(E)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenyl]-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122478139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).