3-[(2S)-2-hydroxypropyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione

C7H11N3O3S — CID 107786260

IUPAC3-[(2S)-2-hydroxypropyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESC[C@H](O)CSc1nc(=O)c(=O)[nH]n1C
InChIInChI=1S/C7H11N3O3S/c1-4(11)3-14-7-8-5(12)6(13)9-10(7)2/h4,11H,3H2,1-2H3,(H,9,13)/t4-/m0/s1
InChIKeyQHXSCSHUAHVOBQ-BYPYZUCNSA-N
MW217.25 g/mol
LogP-1.06
Rot. Bonds3

About 3-[(2S)-2-hydroxypropyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione

3-[(2S)-2-hydroxypropyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (PubChem CID 107786260) has the molecular formula C7H11N3O3S and a molecular weight of 217.25 g/mol. Its IUPAC name is 3-[(2S)-2-hydroxypropyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-[(2S)-2-hydroxypropyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
PubChem CID107786260
Molecular FormulaC7H11N3O3S
Molecular Weight217.25 g/mol
Exact Mass217.05
IUPAC Name3-[(2S)-2-hydroxypropyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESC[C@H](O)CSc1nc(=O)c(=O)[nH]n1C
InChIInChI=1S/C7H11N3O3S/c1-4(11)3-14-7-8-5(12)6(13)9-10(7)2/h4,11H,3H2,1-2H3,(H,9,13)/t4-/m0/s1
InChIKeyQHXSCSHUAHVOBQ-BYPYZUCNSA-N
XLogP-1.06
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 5-1.06
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-[(2S)-2-hydroxypropyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-[(2S)-2-hydroxypropyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (CID 107786260) is 3-[(2S)-2-hydroxypropyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-[(2S)-2-hydroxypropyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-[(2S)-2-hydroxypropyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is C[C@H](O)CSc1nc(=O)c(=O)[nH]n1C.
What is the InChIKey of 3-[(2S)-2-hydroxypropyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is QHXSCSHUAHVOBQ-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H11N3O3S/c1-4(11)3-14-7-8-5(12)6(13)9-10(7)2/h4,11H,3H2,1-2H3,(H,9,13)/t4-/m0/s1.
What are the key properties of 3-[(2S)-2-hydroxypropyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
3-[(2S)-2-hydroxypropyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione has a molecular weight of 217.25 g/mol, XLogP of -1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-hydroxypropyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 107786260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).