2-methyl-3-(4-oxohexylsulfanyl)-1H-1,2,4-triazine-5,6-dione

C10H15N3O3S — CID 107786378

IUPAC2-methyl-3-(4-oxohexylsulfanyl)-1H-1,2,4-triazine-5,6-dione
SMILESCCC(=O)CCCSc1nc(=O)c(=O)[nH]n1C
InChIInChI=1S/C10H15N3O3S/c1-3-7(14)5-4-6-17-10-11-8(15)9(16)12-13(10)2/h3-6H2,1-2H3,(H,12,16)
InChIKeyFVUVUGCAYWZINS-UHFFFAOYSA-N
MW257.31 g/mol
LogP0.32
Rot. Bonds6

About 2-methyl-3-(4-oxohexylsulfanyl)-1H-1,2,4-triazine-5,6-dione

2-methyl-3-(4-oxohexylsulfanyl)-1H-1,2,4-triazine-5,6-dione (PubChem CID 107786378) has the molecular formula C10H15N3O3S and a molecular weight of 257.31 g/mol. Its IUPAC name is 2-methyl-3-(4-oxohexylsulfanyl)-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name2-methyl-3-(4-oxohexylsulfanyl)-1H-1,2,4-triazine-5,6-dione
PubChem CID107786378
Molecular FormulaC10H15N3O3S
Molecular Weight257.31 g/mol
Exact Mass257.08
IUPAC Name2-methyl-3-(4-oxohexylsulfanyl)-1H-1,2,4-triazine-5,6-dione
SMILESCCC(=O)CCCSc1nc(=O)c(=O)[nH]n1C
InChIInChI=1S/C10H15N3O3S/c1-3-7(14)5-4-6-17-10-11-8(15)9(16)12-13(10)2/h3-6H2,1-2H3,(H,12,16)
InChIKeyFVUVUGCAYWZINS-UHFFFAOYSA-N
XLogP0.32
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(4-oxohexylsulfanyl)-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 2-methyl-3-(4-oxohexylsulfanyl)-1H-1,2,4-triazine-5,6-dione (CID 107786378) is 2-methyl-3-(4-oxohexylsulfanyl)-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 2-methyl-3-(4-oxohexylsulfanyl)-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 2-methyl-3-(4-oxohexylsulfanyl)-1H-1,2,4-triazine-5,6-dione is CCC(=O)CCCSc1nc(=O)c(=O)[nH]n1C.
What is the InChIKey of 2-methyl-3-(4-oxohexylsulfanyl)-1H-1,2,4-triazine-5,6-dione?
The InChIKey is FVUVUGCAYWZINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3S/c1-3-7(14)5-4-6-17-10-11-8(15)9(16)12-13(10)2/h3-6H2,1-2H3,(H,12,16).
What are the key properties of 2-methyl-3-(4-oxohexylsulfanyl)-1H-1,2,4-triazine-5,6-dione?
2-methyl-3-(4-oxohexylsulfanyl)-1H-1,2,4-triazine-5,6-dione has a molecular weight of 257.31 g/mol, XLogP of 0.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4-oxohexylsulfanyl)-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 107786378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).