4-[(E)-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]iminomethyl]-2,6-dimethoxyphenol

C18H21N7O5S — CID 135645628

About 4-[(E)-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]iminomethyl]-2,6-dimethoxyphenol

4-[(E)-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]iminomethyl]-2,6-dimethoxyphenol (PubChem CID 135645628) has the molecular formula C18H21N7O5S and a molecular weight of 447.48 g/mol. Its IUPAC name is 4-[(E)-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]iminomethyl]-2,6-dimethoxyphenol.

Molecular Properties

• Compound Name: 4-[(E)-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]iminomethyl]-2,6-dimethoxyphenol
• PubChem CID: 135645628
• Molecular Formula: C18H21N7O5S
• Molecular Weight: 447.48 g/mol
• Exact Mass: 447.13
• IUPAC Name: 4-[(E)-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]iminomethyl]-2,6-dimethoxyphenol
• SMILES: COc1cc(/C=N/n2c(C)nnc2SCn2nc(C)c([N+](=O)[O-])c2C)cc(OC)c1O
• InChI: InChI=1S/C18H21N7O5S/c1-10-16(25(27)28)11(2)23(22-10)9-31-18-21-20-12(3)24(18)19-8-13-6-14(29-4)17(26)15(7-13)30-5/h6-8,26H,9H2,1-5H3/b19-8+
• InChIKey: MADUIIQNEZZDIA-UFWORHAWSA-N
• XLogP: 2.66
• TPSA: 142.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.48
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', '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 4-[(E)-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]iminomethyl]-2,6-dimethoxyphenol?

The IUPAC name of 4-[(E)-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]iminomethyl]-2,6-dimethoxyphenol (CID 135645628) is 4-[(E)-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]iminomethyl]-2,6-dimethoxyphenol.

What is the SMILES notation for 4-[(E)-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]iminomethyl]-2,6-dimethoxyphenol?

The canonical SMILES for 4-[(E)-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]iminomethyl]-2,6-dimethoxyphenol is COc1cc(/C=N/n2c(C)nnc2SCn2nc(C)c([N+](=O)[O-])c2C)cc(OC)c1O.

What is the InChIKey of 4-[(E)-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]iminomethyl]-2,6-dimethoxyphenol?

The InChIKey is MADUIIQNEZZDIA-UFWORHAWSA-N. The full InChI is InChI=1S/C18H21N7O5S/c1-10-16(25(27)28)11(2)23(22-10)9-31-18-21-20-12(3)24(18)19-8-13-6-14(29-4)17(26)15(7-13)30-5/h6-8,26H,9H2,1-5H3/b19-8+.

What are the key properties of 4-[(E)-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]iminomethyl]-2,6-dimethoxyphenol?

4-[(E)-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]iminomethyl]-2,6-dimethoxyphenol has a molecular weight of 447.48 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]iminomethyl]-2,6-dimethoxyphenol is sourced from PubChem (CID 135645628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).