5-[5-[(E)-2-(3,4-difluoro-5-methoxyphenyl)ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile

C16H10F2N4O2 — CID 122478785

IUPAC5-[5-[(E)-2-(3,4-difluoro-5-methoxyphenyl)ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile
SMILESCOc1cc(/C=C/c2ccc(-c3n[nH]nc3C#N)o2)cc(F)c1F
InChIInChI=1S/C16H10F2N4O2/c1-23-14-7-9(6-11(17)15(14)18)2-3-10-4-5-13(24-10)16-12(8-19)20-22-21-16/h2-7H,1H3,(H,20,21,22)/b3-2+
InChIKeyGUJKAZMZMHHJEF-NSCUHMNNSA-N
MW328.28 g/mol
LogP3.39
Rot. Bonds4

About 5-[5-[(E)-2-(3,4-difluoro-5-methoxyphenyl)ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile

5-[5-[(E)-2-(3,4-difluoro-5-methoxyphenyl)ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile (PubChem CID 122478785) has the molecular formula C16H10F2N4O2 and a molecular weight of 328.28 g/mol. Its IUPAC name is 5-[5-[(E)-2-(3,4-difluoro-5-methoxyphenyl)ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[5-[(E)-2-(3,4-difluoro-5-methoxyphenyl)ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile
PubChem CID122478785
Molecular FormulaC16H10F2N4O2
Molecular Weight328.28 g/mol
Exact Mass328.08
IUPAC Name5-[5-[(E)-2-(3,4-difluoro-5-methoxyphenyl)ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile
SMILESCOc1cc(/C=C/c2ccc(-c3n[nH]nc3C#N)o2)cc(F)c1F
InChIInChI=1S/C16H10F2N4O2/c1-23-14-7-9(6-11(17)15(14)18)2-3-10-4-5-13(24-10)16-12(8-19)20-22-21-16/h2-7H,1H3,(H,20,21,22)/b3-2+
InChIKeyGUJKAZMZMHHJEF-NSCUHMNNSA-N
XLogP3.39
TPSA87.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(E)-2-(3,4-difluoro-5-methoxyphenyl)ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[5-[(E)-2-(3,4-difluoro-5-methoxyphenyl)ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile (CID 122478785) is 5-[5-[(E)-2-(3,4-difluoro-5-methoxyphenyl)ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[5-[(E)-2-(3,4-difluoro-5-methoxyphenyl)ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[5-[(E)-2-(3,4-difluoro-5-methoxyphenyl)ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile is COc1cc(/C=C/c2ccc(-c3n[nH]nc3C#N)o2)cc(F)c1F.
What is the InChIKey of 5-[5-[(E)-2-(3,4-difluoro-5-methoxyphenyl)ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile?
The InChIKey is GUJKAZMZMHHJEF-NSCUHMNNSA-N. The full InChI is InChI=1S/C16H10F2N4O2/c1-23-14-7-9(6-11(17)15(14)18)2-3-10-4-5-13(24-10)16-12(8-19)20-22-21-16/h2-7H,1H3,(H,20,21,22)/b3-2+.
What are the key properties of 5-[5-[(E)-2-(3,4-difluoro-5-methoxyphenyl)ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile?
5-[5-[(E)-2-(3,4-difluoro-5-methoxyphenyl)ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile has a molecular weight of 328.28 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(E)-2-(3,4-difluoro-5-methoxyphenyl)ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122478785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).