5-[3-[(5-methyl-2-phenylfuran-3-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile

C21H16N4O2 — CID 122479671

IUPAC5-[3-[(5-methyl-2-phenylfuran-3-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile
SMILESCc1cc(COc2cccc(-c3n[nH]nc3C#N)c2)c(-c2ccccc2)o1
InChIInChI=1S/C21H16N4O2/c1-14-10-17(21(27-14)15-6-3-2-4-7-15)13-26-18-9-5-8-16(11-18)20-19(12-22)23-25-24-20/h2-11H,13H2,1H3,(H,23,24,25)
InChIKeyJJIUDLCQIRNHHK-UHFFFAOYSA-N
MW356.39 g/mol
LogP4.49
Rot. Bonds5

About 5-[3-[(5-methyl-2-phenylfuran-3-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile

5-[3-[(5-methyl-2-phenylfuran-3-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile (PubChem CID 122479671) has the molecular formula C21H16N4O2 and a molecular weight of 356.39 g/mol. Its IUPAC name is 5-[3-[(5-methyl-2-phenylfuran-3-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-[(5-methyl-2-phenylfuran-3-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile
PubChem CID122479671
Molecular FormulaC21H16N4O2
Molecular Weight356.39 g/mol
Exact Mass356.13
IUPAC Name5-[3-[(5-methyl-2-phenylfuran-3-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile
SMILESCc1cc(COc2cccc(-c3n[nH]nc3C#N)c2)c(-c2ccccc2)o1
InChIInChI=1S/C21H16N4O2/c1-14-10-17(21(27-14)15-6-3-2-4-7-15)13-26-18-9-5-8-16(11-18)20-19(12-22)23-25-24-20/h2-11H,13H2,1H3,(H,23,24,25)
InChIKeyJJIUDLCQIRNHHK-UHFFFAOYSA-N
XLogP4.49
TPSA87.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(5-methyl-2-phenylfuran-3-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-[(5-methyl-2-phenylfuran-3-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile (CID 122479671) is 5-[3-[(5-methyl-2-phenylfuran-3-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-[(5-methyl-2-phenylfuran-3-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-[(5-methyl-2-phenylfuran-3-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile is Cc1cc(COc2cccc(-c3n[nH]nc3C#N)c2)c(-c2ccccc2)o1.
What is the InChIKey of 5-[3-[(5-methyl-2-phenylfuran-3-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is JJIUDLCQIRNHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O2/c1-14-10-17(21(27-14)15-6-3-2-4-7-15)13-26-18-9-5-8-16(11-18)20-19(12-22)23-25-24-20/h2-11H,13H2,1H3,(H,23,24,25).
What are the key properties of 5-[3-[(5-methyl-2-phenylfuran-3-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile?
5-[3-[(5-methyl-2-phenylfuran-3-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 356.39 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(5-methyl-2-phenylfuran-3-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122479671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).