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

C24H22N4O2S — CID 112830273

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

4-[3-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzonitrile (PubChem CID 112830273) has the molecular formula C24H22N4O2S and a molecular weight of 430.53 g/mol. Its IUPAC name is 4-[3-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzonitrile
• PubChem CID: 112830273
• Molecular Formula: C24H22N4O2S
• Molecular Weight: 430.53 g/mol
• Exact Mass: 430.15
• IUPAC Name: 4-[3-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzonitrile
• SMILES: Cc1ccccc1-c1nnc(SCCCOc2ccc(C#N)cc2)n1Cc1ccco1
• InChI: InChI=1S/C24H22N4O2S/c1-18-6-2-3-8-22(18)23-26-27-24(28(23)17-21-7-4-13-30-21)31-15-5-14-29-20-11-9-19(16-25)10-12-20/h2-4,6-13H,5,14-15,17H2,1H3
• InChIKey: DSRXHWSVYWQOMU-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 76.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.53
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzonitrile?

The IUPAC name of 4-[3-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzonitrile (CID 112830273) is 4-[3-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzonitrile.

What is the SMILES notation for 4-[3-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzonitrile?

The canonical SMILES for 4-[3-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzonitrile is Cc1ccccc1-c1nnc(SCCCOc2ccc(C#N)cc2)n1Cc1ccco1.

What is the InChIKey of 4-[3-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzonitrile?

The InChIKey is DSRXHWSVYWQOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2S/c1-18-6-2-3-8-22(18)23-26-27-24(28(23)17-21-7-4-13-30-21)31-15-5-14-29-20-11-9-19(16-25)10-12-20/h2-4,6-13H,5,14-15,17H2,1H3.

What are the key properties of 4-[3-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzonitrile?

4-[3-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzonitrile has a molecular weight of 430.53 g/mol, XLogP of 5.33, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzonitrile is sourced from PubChem (CID 112830273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).