N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C26H25N5O4S — CID 136757688

About N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 136757688) has the molecular formula C26H25N5O4S and a molecular weight of 503.58 g/mol. Its IUPAC name is N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 136757688
• Molecular Formula: C26H25N5O4S
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.16
• IUPAC Name: N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: COc1ccc(-n2c(SCC(=O)N/N=C\c3ccc(O)c(OC)c3)nnc2-c2ccc(C)cc2)cc1
• InChI: InChI=1S/C26H25N5O4S/c1-17-4-7-19(8-5-17)25-29-30-26(31(25)20-9-11-21(34-2)12-10-20)36-16-24(33)28-27-15-18-6-13-22(32)23(14-18)35-3/h4-15,32H,16H2,1-3H3,(H,28,33)/b27-15-
• InChIKey: PQVAYYNVXJHYIS-DICXZTSXSA-N
• XLogP: 4.21
• TPSA: 110.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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 N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 136757688) is N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-n2c(SCC(=O)N/N=C\c3ccc(O)c(OC)c3)nnc2-c2ccc(C)cc2)cc1.

What is the InChIKey of N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is PQVAYYNVXJHYIS-DICXZTSXSA-N. The full InChI is InChI=1S/C26H25N5O4S/c1-17-4-7-19(8-5-17)25-29-30-26(31(25)20-9-11-21(34-2)12-10-20)36-16-24(33)28-27-15-18-6-13-22(32)23(14-18)35-3/h4-15,32H,16H2,1-3H3,(H,28,33)/b27-15-.

What are the key properties of N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 503.58 g/mol, XLogP of 4.21, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 136757688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).