4,6-dimethyl-3-sulfanylidene-2H-1,2,4-triazin-5-one

C5H7N3OS — CID 13124848

IUPAC4,6-dimethyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCc1n[nH]c(=S)n(C)c1=O
InChIInChI=1S/C5H7N3OS/c1-3-4(9)8(2)5(10)7-6-3/h1-2H3,(H,7,10)
InChIKeyBEYKMTKRCXRBFD-UHFFFAOYSA-N
MW157.20 g/mol
LogP0.15
Rot. Bonds

About 4,6-dimethyl-3-sulfanylidene-2H-1,2,4-triazin-5-one

4,6-dimethyl-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 13124848) has the molecular formula C5H7N3OS and a molecular weight of 157.20 g/mol. Its IUPAC name is 4,6-dimethyl-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4,6-dimethyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID13124848
Molecular FormulaC5H7N3OS
Molecular Weight157.20 g/mol
Exact Mass157.03
IUPAC Name4,6-dimethyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCc1n[nH]c(=S)n(C)c1=O
InChIInChI=1S/C5H7N3OS/c1-3-4(9)8(2)5(10)7-6-3/h1-2H3,(H,7,10)
InChIKeyBEYKMTKRCXRBFD-UHFFFAOYSA-N
XLogP0.15
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.20
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 4,6-dimethyl-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 13124848) is 4,6-dimethyl-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 4,6-dimethyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 4,6-dimethyl-3-sulfanylidene-2H-1,2,4-triazin-5-one is Cc1n[nH]c(=S)n(C)c1=O.
What is the InChIKey of 4,6-dimethyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is BEYKMTKRCXRBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3OS/c1-3-4(9)8(2)5(10)7-6-3/h1-2H3,(H,7,10).
What are the key properties of 4,6-dimethyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
4,6-dimethyl-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 157.20 g/mol, XLogP of 0.15, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 13124848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).