2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[3-(furan-2-yl)-2-methylprop-2-enylidene]amino]acetamide

C26H25N5O2S — CID 4594085

About 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[3-(furan-2-yl)-2-methylprop-2-enylidene]amino]acetamide

2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[3-(furan-2-yl)-2-methylprop-2-enylidene]amino]acetamide (PubChem CID 4594085) has the molecular formula C26H25N5O2S and a molecular weight of 471.59 g/mol. Its IUPAC name is 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[3-(furan-2-yl)-2-methylprop-2-enylidene]amino]acetamide.

Molecular Properties

• Compound Name: 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[3-(furan-2-yl)-2-methylprop-2-enylidene]amino]acetamide
• PubChem CID: 4594085
• Molecular Formula: C26H25N5O2S
• Molecular Weight: 471.59 g/mol
• Exact Mass: 471.17
• IUPAC Name: 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[3-(furan-2-yl)-2-methylprop-2-enylidene]amino]acetamide
• SMILES: CC(C=NNC(=O)CSc1nnc(-c2ccc(C)cc2)n1-c1ccc(C)cc1)=Cc1ccco1
• InChI: InChI=1S/C26H25N5O2S/c1-18-6-10-21(11-7-18)25-29-30-26(31(25)22-12-8-19(2)9-13-22)34-17-24(32)28-27-16-20(3)15-23-5-4-14-33-23/h4-16H,17H2,1-3H3,(H,28,32)
• InChIKey: JJKBSCOZJXRVDG-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 85.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.59
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[3-(furan-2-yl)-2-methylprop-2-enylidene]amino]acetamide?

The IUPAC name of 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[3-(furan-2-yl)-2-methylprop-2-enylidene]amino]acetamide (CID 4594085) is 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[3-(furan-2-yl)-2-methylprop-2-enylidene]amino]acetamide.

What is the SMILES notation for 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[3-(furan-2-yl)-2-methylprop-2-enylidene]amino]acetamide?

The canonical SMILES for 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[3-(furan-2-yl)-2-methylprop-2-enylidene]amino]acetamide is CC(C=NNC(=O)CSc1nnc(-c2ccc(C)cc2)n1-c1ccc(C)cc1)=Cc1ccco1.

What is the InChIKey of 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[3-(furan-2-yl)-2-methylprop-2-enylidene]amino]acetamide?

The InChIKey is JJKBSCOZJXRVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2S/c1-18-6-10-21(11-7-18)25-29-30-26(31(25)22-12-8-19(2)9-13-22)34-17-24(32)28-27-16-20(3)15-23-5-4-14-33-23/h4-16H,17H2,1-3H3,(H,28,32).

What are the key properties of 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[3-(furan-2-yl)-2-methylprop-2-enylidene]amino]acetamide?

2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[3-(furan-2-yl)-2-methylprop-2-enylidene]amino]acetamide has a molecular weight of 471.59 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[3-(furan-2-yl)-2-methylprop-2-enylidene]amino]acetamide is sourced from PubChem (CID 4594085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).