6-methyl-4-sulfanyl-2H-1,2,4-triazine-3,5-dione

C4H5N3O2S — CID 145093042

IUPAC6-methyl-4-sulfanyl-2H-1,2,4-triazine-3,5-dione
SMILESCc1n[nH]c(=O)n(S)c1=O
InChIInChI=1S/C4H5N3O2S/c1-2-3(8)7(10)4(9)6-5-2/h10H,1H3,(H,6,9)
InChIKeyVWAIAMVJFUCWPD-UHFFFAOYSA-N
MW159.17 g/mol
LogP-1.07
Rot. Bonds

About 6-methyl-4-sulfanyl-2H-1,2,4-triazine-3,5-dione

6-methyl-4-sulfanyl-2H-1,2,4-triazine-3,5-dione (PubChem CID 145093042) has the molecular formula C4H5N3O2S and a molecular weight of 159.17 g/mol. Its IUPAC name is 6-methyl-4-sulfanyl-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-methyl-4-sulfanyl-2H-1,2,4-triazine-3,5-dione
PubChem CID145093042
Molecular FormulaC4H5N3O2S
Molecular Weight159.17 g/mol
Exact Mass159.01
IUPAC Name6-methyl-4-sulfanyl-2H-1,2,4-triazine-3,5-dione
SMILESCc1n[nH]c(=O)n(S)c1=O
InChIInChI=1S/C4H5N3O2S/c1-2-3(8)7(10)4(9)6-5-2/h10H,1H3,(H,6,9)
InChIKeyVWAIAMVJFUCWPD-UHFFFAOYSA-N
XLogP-1.07
TPSA67.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.17
LogP ≤ 5-1.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-sulfanyl-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-methyl-4-sulfanyl-2H-1,2,4-triazine-3,5-dione (CID 145093042) is 6-methyl-4-sulfanyl-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-methyl-4-sulfanyl-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-methyl-4-sulfanyl-2H-1,2,4-triazine-3,5-dione is Cc1n[nH]c(=O)n(S)c1=O.
What is the InChIKey of 6-methyl-4-sulfanyl-2H-1,2,4-triazine-3,5-dione?
The InChIKey is VWAIAMVJFUCWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3O2S/c1-2-3(8)7(10)4(9)6-5-2/h10H,1H3,(H,6,9).
What are the key properties of 6-methyl-4-sulfanyl-2H-1,2,4-triazine-3,5-dione?
6-methyl-4-sulfanyl-2H-1,2,4-triazine-3,5-dione has a molecular weight of 159.17 g/mol, XLogP of -1.07, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-sulfanyl-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 145093042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).