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

C8H13N3O3S — CID 107786256

IUPAC3-(3-hydroxybutylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCC(O)CCSc1nc(=O)c(=O)[nH]n1C
InChIInChI=1S/C8H13N3O3S/c1-5(12)3-4-15-8-9-6(13)7(14)10-11(8)2/h5,12H,3-4H2,1-2H3,(H,10,14)
InChIKeyJLWLGCWEHVQBRV-UHFFFAOYSA-N
MW231.28 g/mol
LogP-0.67
Rot. Bonds4

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

3-(3-hydroxybutylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione (PubChem CID 107786256) has the molecular formula C8H13N3O3S and a molecular weight of 231.28 g/mol. Its IUPAC name is 3-(3-hydroxybutylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-(3-hydroxybutylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione
PubChem CID107786256
Molecular FormulaC8H13N3O3S
Molecular Weight231.28 g/mol
Exact Mass231.07
IUPAC Name3-(3-hydroxybutylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCC(O)CCSc1nc(=O)c(=O)[nH]n1C
InChIInChI=1S/C8H13N3O3S/c1-5(12)3-4-15-8-9-6(13)7(14)10-11(8)2/h5,12H,3-4H2,1-2H3,(H,10,14)
InChIKeyJLWLGCWEHVQBRV-UHFFFAOYSA-N
XLogP-0.67
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxybutylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-(3-hydroxybutylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione (CID 107786256) is 3-(3-hydroxybutylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-(3-hydroxybutylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-(3-hydroxybutylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione is CC(O)CCSc1nc(=O)c(=O)[nH]n1C.
What is the InChIKey of 3-(3-hydroxybutylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is JLWLGCWEHVQBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3S/c1-5(12)3-4-15-8-9-6(13)7(14)10-11(8)2/h5,12H,3-4H2,1-2H3,(H,10,14).
What are the key properties of 3-(3-hydroxybutylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione?
3-(3-hydroxybutylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione has a molecular weight of 231.28 g/mol, XLogP of -0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxybutylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 107786256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).