N-(furan-2-ylmethyl)-3-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C23H22IN5O2S — CID 17047779

About N-(furan-2-ylmethyl)-3-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(furan-2-ylmethyl)-3-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 17047779) has the molecular formula C23H22IN5O2S and a molecular weight of 559.43 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-3-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(furan-2-ylmethyl)-3-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
• PubChem CID: 17047779
• Molecular Formula: C23H22IN5O2S
• Molecular Weight: 559.43 g/mol
• Exact Mass: 559.05
• IUPAC Name: N-(furan-2-ylmethyl)-3-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
• SMILES: O=C(CCSc1nnc(CNc2ccc(I)cc2)n1-c1ccccc1)NCc1ccco1
• InChI: InChI=1S/C23H22IN5O2S/c24-17-8-10-18(11-9-17)25-16-21-27-28-23(29(21)19-5-2-1-3-6-19)32-14-12-22(30)26-15-20-7-4-13-31-20/h1-11,13,25H,12,14-16H2,(H,26,30)
• InChIKey: STQPGJKQZCWOEK-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 84.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.43
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-3-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The IUPAC name of N-(furan-2-ylmethyl)-3-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 17047779) is N-(furan-2-ylmethyl)-3-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

What is the SMILES notation for N-(furan-2-ylmethyl)-3-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The canonical SMILES for N-(furan-2-ylmethyl)-3-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is O=C(CCSc1nnc(CNc2ccc(I)cc2)n1-c1ccccc1)NCc1ccco1.

What is the InChIKey of N-(furan-2-ylmethyl)-3-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The InChIKey is STQPGJKQZCWOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22IN5O2S/c24-17-8-10-18(11-9-17)25-16-21-27-28-23(29(21)19-5-2-1-3-6-19)32-14-12-22(30)26-15-20-7-4-13-31-20/h1-11,13,25H,12,14-16H2,(H,26,30).

What are the key properties of N-(furan-2-ylmethyl)-3-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

N-(furan-2-ylmethyl)-3-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 559.43 g/mol, XLogP of 4.88, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(furan-2-ylmethyl)-3-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 17047779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).