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

C16H11FN4O2 — CID 122478748

IUPAC5-[5-[(E)-2-(3-fluoro-5-methoxyphenyl)ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile
SMILESCOc1cc(F)cc(/C=C/c2ccc(-c3n[nH]nc3C#N)o2)c1
InChIInChI=1S/C16H11FN4O2/c1-22-13-7-10(6-11(17)8-13)2-3-12-4-5-15(23-12)16-14(9-18)19-21-20-16/h2-8H,1H3,(H,19,20,21)/b3-2+
InChIKeyMMWPHHUQUUPVQV-NSCUHMNNSA-N
MW310.29 g/mol
LogP3.25
Rot. Bonds4

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

5-[5-[(E)-2-(3-fluoro-5-methoxyphenyl)ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile (PubChem CID 122478748) has the molecular formula C16H11FN4O2 and a molecular weight of 310.29 g/mol. Its IUPAC name is 5-[5-[(E)-2-(3-fluoro-5-methoxyphenyl)ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[5-[(E)-2-(3-fluoro-5-methoxyphenyl)ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile
PubChem CID122478748
Molecular FormulaC16H11FN4O2
Molecular Weight310.29 g/mol
Exact Mass310.09
IUPAC Name5-[5-[(E)-2-(3-fluoro-5-methoxyphenyl)ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile
SMILESCOc1cc(F)cc(/C=C/c2ccc(-c3n[nH]nc3C#N)o2)c1
InChIInChI=1S/C16H11FN4O2/c1-22-13-7-10(6-11(17)8-13)2-3-12-4-5-15(23-12)16-14(9-18)19-21-20-16/h2-8H,1H3,(H,19,20,21)/b3-2+
InChIKeyMMWPHHUQUUPVQV-NSCUHMNNSA-N
XLogP3.25
TPSA87.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.29
LogP ≤ 53.25
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-fluoro-5-methoxyphenyl)ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[5-[(E)-2-(3-fluoro-5-methoxyphenyl)ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile (CID 122478748) is 5-[5-[(E)-2-(3-fluoro-5-methoxyphenyl)ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[5-[(E)-2-(3-fluoro-5-methoxyphenyl)ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[5-[(E)-2-(3-fluoro-5-methoxyphenyl)ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile is COc1cc(F)cc(/C=C/c2ccc(-c3n[nH]nc3C#N)o2)c1.
What is the InChIKey of 5-[5-[(E)-2-(3-fluoro-5-methoxyphenyl)ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile?
The InChIKey is MMWPHHUQUUPVQV-NSCUHMNNSA-N. The full InChI is InChI=1S/C16H11FN4O2/c1-22-13-7-10(6-11(17)8-13)2-3-12-4-5-15(23-12)16-14(9-18)19-21-20-16/h2-8H,1H3,(H,19,20,21)/b3-2+.
What are the key properties of 5-[5-[(E)-2-(3-fluoro-5-methoxyphenyl)ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile?
5-[5-[(E)-2-(3-fluoro-5-methoxyphenyl)ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile has a molecular weight of 310.29 g/mol, XLogP of 3.25, 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-fluoro-5-methoxyphenyl)ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122478748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).