4-[(E)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione

C17H17N7O4S2 — CID 25267530

About 4-[(E)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione

4-[(E)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 25267530) has the molecular formula C17H17N7O4S2 and a molecular weight of 447.50 g/mol. Its IUPAC name is 4-[(E)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 4-[(E)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione
• PubChem CID: 25267530
• Molecular Formula: C17H17N7O4S2
• Molecular Weight: 447.50 g/mol
• Exact Mass: 447.08
• IUPAC Name: 4-[(E)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione
• SMILES: COc1cc(/C=N/n2c(CSc3nccc(C)n3)n[nH]c2=S)c([N+](=O)[O-])cc1OC
• InChI: InChI=1S/C17H17N7O4S2/c1-10-4-5-18-16(20-10)30-9-15-21-22-17(29)23(15)19-8-11-6-13(27-2)14(28-3)7-12(11)24(25)26/h4-8H,9H2,1-3H3,(H,22,29)/b19-8+
• InChIKey: XOHFALIIOKKJCL-UFWORHAWSA-N
• XLogP: 3.14
• TPSA: 133.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.50
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione?

The IUPAC name of 4-[(E)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione (CID 25267530) is 4-[(E)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione.

What is the SMILES notation for 4-[(E)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione?

The canonical SMILES for 4-[(E)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione is COc1cc(/C=N/n2c(CSc3nccc(C)n3)n[nH]c2=S)c([N+](=O)[O-])cc1OC.

What is the InChIKey of 4-[(E)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione?

The InChIKey is XOHFALIIOKKJCL-UFWORHAWSA-N. The full InChI is InChI=1S/C17H17N7O4S2/c1-10-4-5-18-16(20-10)30-9-15-21-22-17(29)23(15)19-8-11-6-13(27-2)14(28-3)7-12(11)24(25)26/h4-8H,9H2,1-3H3,(H,22,29)/b19-8+.

What are the key properties of 4-[(E)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione?

4-[(E)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 447.50 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 25267530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).