4-methyl-6-propan-2-yl-3-sulfanylidene-2H-1,2,4-triazin-5-one

C7H11N3OS — CID 13124849

IUPAC4-methyl-6-propan-2-yl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCC(C)c1n[nH]c(=S)n(C)c1=O
InChIInChI=1S/C7H11N3OS/c1-4(2)5-6(11)10(3)7(12)9-8-5/h4H,1-3H3,(H,9,12)
InChIKeyVGQUPJTVSVQEPB-UHFFFAOYSA-N
MW185.25 g/mol
LogP0.96
Rot. Bonds1

About 4-methyl-6-propan-2-yl-3-sulfanylidene-2H-1,2,4-triazin-5-one

4-methyl-6-propan-2-yl-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 13124849) has the molecular formula C7H11N3OS and a molecular weight of 185.25 g/mol. Its IUPAC name is 4-methyl-6-propan-2-yl-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-methyl-6-propan-2-yl-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID13124849
Molecular FormulaC7H11N3OS
Molecular Weight185.25 g/mol
Exact Mass185.06
IUPAC Name4-methyl-6-propan-2-yl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCC(C)c1n[nH]c(=S)n(C)c1=O
InChIInChI=1S/C7H11N3OS/c1-4(2)5-6(11)10(3)7(12)9-8-5/h4H,1-3H3,(H,9,12)
InChIKeyVGQUPJTVSVQEPB-UHFFFAOYSA-N
XLogP0.96
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

6-(1-fluoro-2-methylpropan-2-yl)-4-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 13080275
3-SH-4-NH2-6Ipr-124triazine-5-one
CID 13424983
4,6-dimethyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 13124848
6-butan-2-yl-4-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 12898279
6-tert-butyl-4-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 13124847
3,4-Dihydro-6-(1-methylethyl)-3-thioxo-1,2,4-triazin-5(2H)-one
CID 15357017
4-Methyl-6-propan-2-yl-2,3-dihydro-1,2,4-triazin-5-one
CID 13290903

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-propan-2-yl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 4-methyl-6-propan-2-yl-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 13124849) is 4-methyl-6-propan-2-yl-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 4-methyl-6-propan-2-yl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 4-methyl-6-propan-2-yl-3-sulfanylidene-2H-1,2,4-triazin-5-one is CC(C)c1n[nH]c(=S)n(C)c1=O.
What is the InChIKey of 4-methyl-6-propan-2-yl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is VGQUPJTVSVQEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3OS/c1-4(2)5-6(11)10(3)7(12)9-8-5/h4H,1-3H3,(H,9,12).
What are the key properties of 4-methyl-6-propan-2-yl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
4-methyl-6-propan-2-yl-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 185.25 g/mol, XLogP of 0.96, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-propan-2-yl-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 13124849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).