4-[(E)-(3-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one

C₁₁H₁₀N₄O₂S — CID 110339404

About 4-[(E)-(3-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one

4-[(E)-(3-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 110339404) has the molecular formula C₁₁H₁₀N₄O₂S and a molecular weight of 262.29 g/mol. Its IUPAC name is 4-[(E)-(3-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

• Compound Name: 4-[(E)-(3-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
• PubChem CID: 110339404
• Molecular Formula: C₁₁H₁₀N₄O₂S
• Molecular Weight: 262.29 g/mol
• Exact Mass: 262.05
• IUPAC Name: 4-[(E)-(3-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
• SMILES: COc1cccc(/C=N/n2c(=O)cn[nH]c2=S)c1
• InChI: InChI=1S/C11H10N4O2S/c1-17-9-4-2-3-8(5-9)6-13-15-10(16)7-12-14-11(15)18/h2-7H,1H3,(H,14,18)/b13-6+
• InChIKey: SVUDKQBPJIGCTO-AWNIVKPZSA-N
• XLogP: 1.19
• TPSA: 72.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	262.29
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(3-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?

The IUPAC name of 4-[(E)-(3-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 110339404) is 4-[(E)-(3-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one.

What is the SMILES notation for 4-[(E)-(3-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?

The canonical SMILES for 4-[(E)-(3-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one is COc1cccc(/C=N/n2c(=O)cn[nH]c2=S)c1.

What is the InChIKey of 4-[(E)-(3-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?

The InChIKey is SVUDKQBPJIGCTO-AWNIVKPZSA-N. The full InChI is InChI=1S/C11H10N4O2S/c1-17-9-4-2-3-8(5-9)6-13-15-10(16)7-12-14-11(15)18/h2-7H,1H3,(H,14,18)/b13-6+.

What are the key properties of 4-[(E)-(3-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?

4-[(E)-(3-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 262.29 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-(3-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 110339404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 110339404 — identifiers, structure, computed properties (public domain)

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