6-(4-methoxyphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one

C10H9N3O2S — CID 7063885

IUPAC6-(4-methoxyphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCOc1ccc(-c2n[nH]c(=S)[nH]c2=O)cc1
InChIInChI=1S/C10H9N3O2S/c1-15-7-4-2-6(3-5-7)8-9(14)11-10(16)13-12-8/h2-5H,1H3,(H2,11,13,14,16)
InChIKeyVJMUFAGEOUHHMR-UHFFFAOYSA-N
MW235.27 g/mol
LogP1.50
Rot. Bonds2

About 6-(4-methoxyphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one

6-(4-methoxyphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 7063885) has the molecular formula C10H9N3O2S and a molecular weight of 235.27 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-(4-methoxyphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID7063885
Molecular FormulaC10H9N3O2S
Molecular Weight235.27 g/mol
Exact Mass235.04
IUPAC Name6-(4-methoxyphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCOc1ccc(-c2n[nH]c(=S)[nH]c2=O)cc1
InChIInChI=1S/C10H9N3O2S/c1-15-7-4-2-6(3-5-7)8-9(14)11-10(16)13-12-8/h2-5H,1H3,(H2,11,13,14,16)
InChIKeyVJMUFAGEOUHHMR-UHFFFAOYSA-N
XLogP1.50
TPSA70.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-benzyl-3-[(2E)-2-(4-methoxybenzylidene)hydrazinyl]-1,2,4-triazin-5(2H)-one
CID 135506051
3-[2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135488697
2-[(4-methoxyphenyl)acetyl]-N-methylhydrazinecarbothioamide
CID 935758
4-amino-6-[(4-methoxyphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 4376567
1-[(E)-1-(4-methoxyphenyl)ethylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea
CID 90670652
4-Methoxybenzaldehyde (5-oxo-6-phenyl-4,5-dihydro-1,2,4-triazin-3-yl)hydrazone
CID 135411612
6-(2,3-Dihydro-1,4-benzodioxin-6-yl)-3-sulfanylidene-2,3,4,5-tetrahydro-1,2,4-triazin-5-one
CID 7063889
6-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5(2H,4H)-dithione
CID 13977787
4-{[(E)-(4-methoxyphenyl)methylidene]amino}-6-methyl-3-sulfanyl-1,2,4-triazin-5(4H)-one
CID 6870260
6-(4-Hydroxyphenyl)-3-mercapto-1,2,4-triazin-5(4H)-one
CID 135653194
1,2,4-Triazin-5(4H)-one, 6-(3-ethoxyphenyl)-2,3-
CID 101620427
3-[(2Z)-2-[1-(4-Methoxyphenyl)ethylidene]hydrazin-1-YL]-6-methyl-1,2,4-triazin-5-OL
CID 135493434

Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxyphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 6-(4-methoxyphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 7063885) is 6-(4-methoxyphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-(4-methoxyphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 6-(4-methoxyphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one is COc1ccc(-c2n[nH]c(=S)[nH]c2=O)cc1.
What is the InChIKey of 6-(4-methoxyphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is VJMUFAGEOUHHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2S/c1-15-7-4-2-6(3-5-7)8-9(14)11-10(16)13-12-8/h2-5H,1H3,(H2,11,13,14,16).
What are the key properties of 6-(4-methoxyphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
6-(4-methoxyphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 235.27 g/mol, XLogP of 1.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 7063885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).