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

C9H15N3O3S — CID 107786253

IUPAC3-(5-hydroxypentylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1SCCCCCO
InChIInChI=1S/C9H15N3O3S/c1-12-9(10-7(14)8(15)11-12)16-6-4-2-3-5-13/h13H,2-6H2,1H3,(H,11,15)
InChIKeyVBNWXCKHGXTMBT-UHFFFAOYSA-N
MW245.30 g/mol
LogP-0.28
Rot. Bonds6

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

3-(5-hydroxypentylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione (PubChem CID 107786253) has the molecular formula C9H15N3O3S and a molecular weight of 245.30 g/mol. Its IUPAC name is 3-(5-hydroxypentylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-(5-hydroxypentylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione
PubChem CID107786253
Molecular FormulaC9H15N3O3S
Molecular Weight245.30 g/mol
Exact Mass245.08
IUPAC Name3-(5-hydroxypentylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1SCCCCCO
InChIInChI=1S/C9H15N3O3S/c1-12-9(10-7(14)8(15)11-12)16-6-4-2-3-5-13/h13H,2-6H2,1H3,(H,11,15)
InChIKeyVBNWXCKHGXTMBT-UHFFFAOYSA-N
XLogP-0.28
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
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 3-(5-hydroxypentylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-(5-hydroxypentylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione (CID 107786253) is 3-(5-hydroxypentylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-(5-hydroxypentylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-(5-hydroxypentylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione is Cn1[nH]c(=O)c(=O)nc1SCCCCCO.
What is the InChIKey of 3-(5-hydroxypentylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is VBNWXCKHGXTMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3S/c1-12-9(10-7(14)8(15)11-12)16-6-4-2-3-5-13/h13H,2-6H2,1H3,(H,11,15).
What are the key properties of 3-(5-hydroxypentylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione?
3-(5-hydroxypentylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione has a molecular weight of 245.30 g/mol, XLogP of -0.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-hydroxypentylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 107786253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).