4-[[3-[5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]phenoxy]methyl]benzonitrile

C23H18N4O3S — CID 126610032

IUPAC4-[[3-[5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]phenoxy]methyl]benzonitrile
SMILESCC(=O)CSc1n[nH]c(-c2ccc(-c3cccc(OCc4ccc(C#N)cc4)c3)o2)n1
InChIInChI=1S/C23H18N4O3S/c1-15(28)14-31-23-25-22(26-27-23)21-10-9-20(30-21)18-3-2-4-19(11-18)29-13-17-7-5-16(12-24)6-8-17/h2-11H,13-14H2,1H3,(H,25,26,27)
InChIKeyUNOILNXGGBULNE-UHFFFAOYSA-N
MW430.49 g/mol
LogP4.86
Rot. Bonds8

About 4-[[3-[5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]phenoxy]methyl]benzonitrile

4-[[3-[5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]phenoxy]methyl]benzonitrile (PubChem CID 126610032) has the molecular formula C23H18N4O3S and a molecular weight of 430.49 g/mol. Its IUPAC name is 4-[[3-[5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-[5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]phenoxy]methyl]benzonitrile
PubChem CID126610032
Molecular FormulaC23H18N4O3S
Molecular Weight430.49 g/mol
Exact Mass430.11
IUPAC Name4-[[3-[5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]phenoxy]methyl]benzonitrile
SMILESCC(=O)CSc1n[nH]c(-c2ccc(-c3cccc(OCc4ccc(C#N)cc4)c3)o2)n1
InChIInChI=1S/C23H18N4O3S/c1-15(28)14-31-23-25-22(26-27-23)21-10-9-20(30-21)18-3-2-4-19(11-18)29-13-17-7-5-16(12-24)6-8-17/h2-11H,13-14H2,1H3,(H,25,26,27)
InChIKeyUNOILNXGGBULNE-UHFFFAOYSA-N
XLogP4.86
TPSA104.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]phenoxy]methyl]benzonitrile?
The IUPAC name of 4-[[3-[5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]phenoxy]methyl]benzonitrile (CID 126610032) is 4-[[3-[5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-[5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 4-[[3-[5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]phenoxy]methyl]benzonitrile is CC(=O)CSc1n[nH]c(-c2ccc(-c3cccc(OCc4ccc(C#N)cc4)c3)o2)n1.
What is the InChIKey of 4-[[3-[5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]phenoxy]methyl]benzonitrile?
The InChIKey is UNOILNXGGBULNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O3S/c1-15(28)14-31-23-25-22(26-27-23)21-10-9-20(30-21)18-3-2-4-19(11-18)29-13-17-7-5-16(12-24)6-8-17/h2-11H,13-14H2,1H3,(H,25,26,27).
What are the key properties of 4-[[3-[5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]phenoxy]methyl]benzonitrile?
4-[[3-[5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]phenoxy]methyl]benzonitrile has a molecular weight of 430.49 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[5-[3-(2-oxopropylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 126610032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).