2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-nitrophenyl)methylideneamino]propanamide

C26H24IN7O3S — CID 19576527

About 2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-nitrophenyl)methylideneamino]propanamide

2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-nitrophenyl)methylideneamino]propanamide (PubChem CID 19576527) has the molecular formula C26H24IN7O3S and a molecular weight of 641.50 g/mol. Its IUPAC name is 2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-nitrophenyl)methylideneamino]propanamide.

Molecular Properties

• Compound Name: 2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-nitrophenyl)methylideneamino]propanamide
• PubChem CID: 19576527
• Molecular Formula: C26H24IN7O3S
• Molecular Weight: 641.50 g/mol
• Exact Mass: 641.07
• IUPAC Name: 2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-nitrophenyl)methylideneamino]propanamide
• SMILES: Cc1cc(I)ccc1NCc1nnc(SC(C)C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1
• InChI: InChI=1S/C26H24IN7O3S/c1-17-14-20(27)10-13-23(17)28-16-24-30-32-26(33(24)21-6-4-3-5-7-21)38-18(2)25(35)31-29-15-19-8-11-22(12-9-19)34(36)37/h3-15,18,28H,16H2,1-2H3,(H,31,35)/b29-15+
• InChIKey: UXGJTFGLLFCAEN-WKULSOCRSA-N
• XLogP: 5.33
• TPSA: 127.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.50
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-nitrophenyl)methylideneamino]propanamide?

The IUPAC name of 2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-nitrophenyl)methylideneamino]propanamide (CID 19576527) is 2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-nitrophenyl)methylideneamino]propanamide.

What is the SMILES notation for 2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-nitrophenyl)methylideneamino]propanamide?

The canonical SMILES for 2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-nitrophenyl)methylideneamino]propanamide is Cc1cc(I)ccc1NCc1nnc(SC(C)C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1.

What is the InChIKey of 2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-nitrophenyl)methylideneamino]propanamide?

The InChIKey is UXGJTFGLLFCAEN-WKULSOCRSA-N. The full InChI is InChI=1S/C26H24IN7O3S/c1-17-14-20(27)10-13-23(17)28-16-24-30-32-26(33(24)21-6-4-3-5-7-21)38-18(2)25(35)31-29-15-19-8-11-22(12-9-19)34(36)37/h3-15,18,28H,16H2,1-2H3,(H,31,35)/b29-15+.

What are the key properties of 2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-nitrophenyl)methylideneamino]propanamide?

2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-nitrophenyl)methylideneamino]propanamide has a molecular weight of 641.50 g/mol, XLogP of 5.33, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-nitrophenyl)methylideneamino]propanamide is sourced from PubChem (CID 19576527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).