N-(anthracen-9-ylmethylideneamino)-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C33H27IN6OS — CID 5153662

About N-(anthracen-9-ylmethylideneamino)-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(anthracen-9-ylmethylideneamino)-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 5153662) has the molecular formula C33H27IN6OS and a molecular weight of 682.59 g/mol. Its IUPAC name is N-(anthracen-9-ylmethylideneamino)-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(anthracen-9-ylmethylideneamino)-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 5153662
• Molecular Formula: C33H27IN6OS
• Molecular Weight: 682.59 g/mol
• Exact Mass: 682.10
• IUPAC Name: N-(anthracen-9-ylmethylideneamino)-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: Cc1cc(I)ccc1NCc1nnc(SCC(=O)NN=Cc2c3ccccc3cc3ccccc23)n1-c1ccccc1
• InChI: InChI=1S/C33H27IN6OS/c1-22-17-25(34)15-16-30(22)35-20-31-37-39-33(40(31)26-11-3-2-4-12-26)42-21-32(41)38-36-19-29-27-13-7-5-9-23(27)18-24-10-6-8-14-28(24)29/h2-19,35H,20-21H2,1H3,(H,38,41)
• InChIKey: GRCNHQGYPAWPEV-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 84.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.59
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(anthracen-9-ylmethylideneamino)-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(anthracen-9-ylmethylideneamino)-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 5153662) is N-(anthracen-9-ylmethylideneamino)-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(anthracen-9-ylmethylideneamino)-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(anthracen-9-ylmethylideneamino)-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1cc(I)ccc1NCc1nnc(SCC(=O)NN=Cc2c3ccccc3cc3ccccc23)n1-c1ccccc1.

What is the InChIKey of N-(anthracen-9-ylmethylideneamino)-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is GRCNHQGYPAWPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27IN6OS/c1-22-17-25(34)15-16-30(22)35-20-31-37-39-33(40(31)26-11-3-2-4-12-26)42-21-32(41)38-36-19-29-27-13-7-5-9-23(27)18-24-10-6-8-14-28(24)29/h2-19,35H,20-21H2,1H3,(H,38,41).

What are the key properties of N-(anthracen-9-ylmethylideneamino)-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(anthracen-9-ylmethylideneamino)-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 682.59 g/mol, XLogP of 7.34, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(anthracen-9-ylmethylideneamino)-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 5153662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).