3-[2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile

C23H20N4O2S — CID 78901135

IUPAC3-[2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile
SMILESCc1ccccc1-c1nnc(SCCOc2cccc(C#N)c2)n1Cc1ccco1
InChIInChI=1S/C23H20N4O2S/c1-17-6-2-3-10-21(17)22-25-26-23(27(22)16-20-9-5-11-28-20)30-13-12-29-19-8-4-7-18(14-19)15-24/h2-11,14H,12-13,16H2,1H3
InChIKeyYWAYOQNYHJFKJU-UHFFFAOYSA-N
MW416.51 g/mol
LogP4.94
Rot. Bonds8

About 3-[2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile

3-[2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile (PubChem CID 78901135) has the molecular formula C23H20N4O2S and a molecular weight of 416.51 g/mol. Its IUPAC name is 3-[2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile
PubChem CID78901135
Molecular FormulaC23H20N4O2S
Molecular Weight416.51 g/mol
Exact Mass416.13
IUPAC Name3-[2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile
SMILESCc1ccccc1-c1nnc(SCCOc2cccc(C#N)c2)n1Cc1ccco1
InChIInChI=1S/C23H20N4O2S/c1-17-6-2-3-10-21(17)22-25-26-23(27(22)16-20-9-5-11-28-20)30-13-12-29-19-8-4-7-18(14-19)15-24/h2-11,14H,12-13,16H2,1H3
InChIKeyYWAYOQNYHJFKJU-UHFFFAOYSA-N
XLogP4.94
TPSA76.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzonitrile
CID 112830273
3-[2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile
CID 60517527
4-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 78793305
6-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile
CID 133434106
N-(2-cyanophenyl)-3-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 78831095
3-[2-(2-fluorophenoxy)ethylsulfanyl]-4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazole
CID 29325178
3-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile
CID 60516534
5-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-1,2,4-oxadiazole
CID 78841605
3-[3-(4-fluorophenoxy)propylsulfanyl]-4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazole
CID 31431748
2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylphenyl)ethanone
CID 78901124
1-[2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidin-2-one
CID 78883302
3-cyclopropyl-5-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole
CID 112785901

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile?
The IUPAC name of 3-[2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile (CID 78901135) is 3-[2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile.
What is the SMILES notation for 3-[2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile?
The canonical SMILES for 3-[2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile is Cc1ccccc1-c1nnc(SCCOc2cccc(C#N)c2)n1Cc1ccco1.
What is the InChIKey of 3-[2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile?
The InChIKey is YWAYOQNYHJFKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2S/c1-17-6-2-3-10-21(17)22-25-26-23(27(22)16-20-9-5-11-28-20)30-13-12-29-19-8-4-7-18(14-19)15-24/h2-11,14H,12-13,16H2,1H3.
What are the key properties of 3-[2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile?
3-[2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile has a molecular weight of 416.51 g/mol, XLogP of 4.94, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile is sourced from PubChem (CID 78901135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).