6-methyl-4-[(E)-pyridin-2-ylmethylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one

C10H9N5OS — CID 5342601

IUPAC6-methyl-4-[(E)-pyridin-2-ylmethylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCc1n[nH]c(=S)n(/N=C/c2ccccn2)c1=O
InChIInChI=1S/C10H9N5OS/c1-7-9(16)15(10(17)14-13-7)12-6-8-4-2-3-5-11-8/h2-6H,1H3,(H,14,17)/b12-6+
InChIKeyDZGPDZUPTNJICG-WUXMJOGZSA-N
MW247.28 g/mol
LogP0.89
Rot. Bonds2

About 6-methyl-4-[(E)-pyridin-2-ylmethylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one

6-methyl-4-[(E)-pyridin-2-ylmethylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 5342601) has the molecular formula C10H9N5OS and a molecular weight of 247.28 g/mol. Its IUPAC name is 6-methyl-4-[(E)-pyridin-2-ylmethylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-methyl-4-[(E)-pyridin-2-ylmethylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID5342601
Molecular FormulaC10H9N5OS
Molecular Weight247.28 g/mol
Exact Mass247.05
IUPAC Name6-methyl-4-[(E)-pyridin-2-ylmethylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCc1n[nH]c(=S)n(/N=C/c2ccccn2)c1=O
InChIInChI=1S/C10H9N5OS/c1-7-9(16)15(10(17)14-13-7)12-6-8-4-2-3-5-11-8/h2-6H,1H3,(H,14,17)/b12-6+
InChIKeyDZGPDZUPTNJICG-WUXMJOGZSA-N
XLogP0.89
TPSA75.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[(E)-pyridin-2-ylmethylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 6-methyl-4-[(E)-pyridin-2-ylmethylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 5342601) is 6-methyl-4-[(E)-pyridin-2-ylmethylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-methyl-4-[(E)-pyridin-2-ylmethylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 6-methyl-4-[(E)-pyridin-2-ylmethylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one is Cc1n[nH]c(=S)n(/N=C/c2ccccn2)c1=O.
What is the InChIKey of 6-methyl-4-[(E)-pyridin-2-ylmethylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is DZGPDZUPTNJICG-WUXMJOGZSA-N. The full InChI is InChI=1S/C10H9N5OS/c1-7-9(16)15(10(17)14-13-7)12-6-8-4-2-3-5-11-8/h2-6H,1H3,(H,14,17)/b12-6+.
What are the key properties of 6-methyl-4-[(E)-pyridin-2-ylmethylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
6-methyl-4-[(E)-pyridin-2-ylmethylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 247.28 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[(E)-pyridin-2-ylmethylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 5342601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).