(E)-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(1-ethylpyrazol-3-yl)methanimine

C15H19N9O2S — CID 19586618

About (E)-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(1-ethylpyrazol-3-yl)methanimine

(E)-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(1-ethylpyrazol-3-yl)methanimine (PubChem CID 19586618) has the molecular formula C15H19N9O2S and a molecular weight of 389.45 g/mol. Its IUPAC name is (E)-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(1-ethylpyrazol-3-yl)methanimine.

Molecular Properties

• Compound Name: (E)-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(1-ethylpyrazol-3-yl)methanimine
• PubChem CID: 19586618
• Molecular Formula: C15H19N9O2S
• Molecular Weight: 389.45 g/mol
• Exact Mass: 389.14
• IUPAC Name: (E)-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(1-ethylpyrazol-3-yl)methanimine
• SMILES: CCn1ccc(/C=N/n2c(C)nnc2SCn2nc(C)c([N+](=O)[O-])c2C)n1
• InChI: InChI=1S/C15H19N9O2S/c1-5-21-7-6-13(20-21)8-16-23-12(4)17-18-15(23)27-9-22-11(3)14(24(25)26)10(2)19-22/h6-8H,5,9H2,1-4H3/b16-8+
• InChIKey: MTRCNQAIJLFXLG-LZYBPNLTSA-N
• XLogP: 2.16
• TPSA: 121.85 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.45
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 (E)-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(1-ethylpyrazol-3-yl)methanimine?

The IUPAC name of (E)-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(1-ethylpyrazol-3-yl)methanimine (CID 19586618) is (E)-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(1-ethylpyrazol-3-yl)methanimine.

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

The canonical SMILES for (E)-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(1-ethylpyrazol-3-yl)methanimine is CCn1ccc(/C=N/n2c(C)nnc2SCn2nc(C)c([N+](=O)[O-])c2C)n1.

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

The InChIKey is MTRCNQAIJLFXLG-LZYBPNLTSA-N. The full InChI is InChI=1S/C15H19N9O2S/c1-5-21-7-6-13(20-21)8-16-23-12(4)17-18-15(23)27-9-22-11(3)14(24(25)26)10(2)19-22/h6-8H,5,9H2,1-4H3/b16-8+.

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

(E)-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(1-ethylpyrazol-3-yl)methanimine has a molecular weight of 389.45 g/mol, XLogP of 2.16, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(1-ethylpyrazol-3-yl)methanimine is sourced from PubChem (CID 19586618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).