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

C18H16N6O3S — CID 1424795

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

2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-nitrophenyl)methylideneamino]acetamide (PubChem CID 1424795) has the molecular formula C18H16N6O3S and a molecular weight of 396.43 g/mol. Its IUPAC name is 2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-nitrophenyl)methylideneamino]acetamide
• PubChem CID: 1424795
• Molecular Formula: C18H16N6O3S
• Molecular Weight: 396.43 g/mol
• Exact Mass: 396.10
• IUPAC Name: 2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-nitrophenyl)methylideneamino]acetamide
• SMILES: Cn1c(SCC(=O)NN=Cc2ccc([N+](=O)[O-])cc2)nnc1-c1ccccc1
• InChI: InChI=1S/C18H16N6O3S/c1-23-17(14-5-3-2-4-6-14)21-22-18(23)28-12-16(25)20-19-11-13-7-9-15(10-8-13)24(26)27/h2-11H,12H2,1H3,(H,20,25)
• InChIKey: ZZBVANYRJHAXBQ-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 115.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.43
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-nitrophenyl)methylideneamino]acetamide?

The IUPAC name of 2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-nitrophenyl)methylideneamino]acetamide (CID 1424795) is 2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-nitrophenyl)methylideneamino]acetamide.

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

The canonical SMILES for 2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-nitrophenyl)methylideneamino]acetamide is Cn1c(SCC(=O)NN=Cc2ccc([N+](=O)[O-])cc2)nnc1-c1ccccc1.

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

The InChIKey is ZZBVANYRJHAXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O3S/c1-23-17(14-5-3-2-4-6-14)21-22-18(23)28-12-16(25)20-19-11-13-7-9-15(10-8-13)24(26)27/h2-11H,12H2,1H3,(H,20,25).

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

2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-nitrophenyl)methylideneamino]acetamide has a molecular weight of 396.43 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 1424795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).