N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C19H17N7O7S — CID 135716735

About N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 135716735) has the molecular formula C19H17N7O7S and a molecular weight of 487.45 g/mol. Its IUPAC name is N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 135716735
• Molecular Formula: C19H17N7O7S
• Molecular Weight: 487.45 g/mol
• Exact Mass: 487.09
• IUPAC Name: N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)CSc2nnc(-c3cccc([N+](=O)[O-])c3)n2C)c1O
• InChI: InChI=1S/C19H17N7O7S/c1-24-18(11-4-3-5-13(6-11)25(29)30)22-23-19(24)34-10-16(27)21-20-9-12-7-14(26(31)32)8-15(33-2)17(12)28/h3-9,28H,10H2,1-2H3,(H,21,27)/b20-9+
• InChIKey: MWCJNYPQJQALHO-AWQFTUOYSA-N
• XLogP: 2.26
• TPSA: 187.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.45
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 135716735) is N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)CSc2nnc(-c3cccc([N+](=O)[O-])c3)n2C)c1O.

What is the InChIKey of N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is MWCJNYPQJQALHO-AWQFTUOYSA-N. The full InChI is InChI=1S/C19H17N7O7S/c1-24-18(11-4-3-5-13(6-11)25(29)30)22-23-19(24)34-10-16(27)21-20-9-12-7-14(26(31)32)8-15(33-2)17(12)28/h3-9,28H,10H2,1-2H3,(H,21,27)/b20-9+.

What are the key properties of N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 487.45 g/mol, XLogP of 2.26, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 135716735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).