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

C10H17N3O3S — CID 107786262

IUPAC3-(6-hydroxyhexylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1SCCCCCCO
InChIInChI=1S/C10H17N3O3S/c1-13-10(11-8(15)9(16)12-13)17-7-5-3-2-4-6-14/h14H,2-7H2,1H3,(H,12,16)
InChIKeyPWQSFHLUHZWCRT-UHFFFAOYSA-N
MW259.33 g/mol
LogP0.11
Rot. Bonds7

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

3-(6-hydroxyhexylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione (PubChem CID 107786262) has the molecular formula C10H17N3O3S and a molecular weight of 259.33 g/mol. Its IUPAC name is 3-(6-hydroxyhexylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-(6-hydroxyhexylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione
PubChem CID107786262
Molecular FormulaC10H17N3O3S
Molecular Weight259.33 g/mol
Exact Mass259.10
IUPAC Name3-(6-hydroxyhexylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1SCCCCCCO
InChIInChI=1S/C10H17N3O3S/c1-13-10(11-8(15)9(16)12-13)17-7-5-3-2-4-6-14/h14H,2-7H2,1H3,(H,12,16)
InChIKeyPWQSFHLUHZWCRT-UHFFFAOYSA-N
XLogP0.11
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 50.11
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-(6-hydroxyhexylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-(6-hydroxyhexylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione (CID 107786262) is 3-(6-hydroxyhexylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-(6-hydroxyhexylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-(6-hydroxyhexylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione is Cn1[nH]c(=O)c(=O)nc1SCCCCCCO.
What is the InChIKey of 3-(6-hydroxyhexylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is PWQSFHLUHZWCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3S/c1-13-10(11-8(15)9(16)12-13)17-7-5-3-2-4-6-14/h14H,2-7H2,1H3,(H,12,16).
What are the key properties of 3-(6-hydroxyhexylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione?
3-(6-hydroxyhexylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione has a molecular weight of 259.33 g/mol, XLogP of 0.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-hydroxyhexylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 107786262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).