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

C7H8F3N3O3S — CID 114001469

IUPAC2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1SCC(O)C(F)(F)F
InChIInChI=1S/C7H8F3N3O3S/c1-13-6(11-4(15)5(16)12-13)17-2-3(14)7(8,9)10/h3,14H,2H2,1H3,(H,12,16)
InChIKeyDOXWDSJFAQRLEG-UHFFFAOYSA-N
MW271.22 g/mol
LogP-0.52
Rot. Bonds3

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

2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1H-1,2,4-triazine-5,6-dione (PubChem CID 114001469) has the molecular formula C7H8F3N3O3S and a molecular weight of 271.22 g/mol. Its IUPAC name is 2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1H-1,2,4-triazine-5,6-dione
PubChem CID114001469
Molecular FormulaC7H8F3N3O3S
Molecular Weight271.22 g/mol
Exact Mass271.02
IUPAC Name2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1SCC(O)C(F)(F)F
InChIInChI=1S/C7H8F3N3O3S/c1-13-6(11-4(15)5(16)12-13)17-2-3(14)7(8,9)10/h3,14H,2H2,1H3,(H,12,16)
InChIKeyDOXWDSJFAQRLEG-UHFFFAOYSA-N
XLogP-0.52
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.22
LogP ≤ 5-0.52
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 2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1H-1,2,4-triazine-5,6-dione (CID 114001469) is 2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1H-1,2,4-triazine-5,6-dione is Cn1[nH]c(=O)c(=O)nc1SCC(O)C(F)(F)F.
What is the InChIKey of 2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is DOXWDSJFAQRLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O3S/c1-13-6(11-4(15)5(16)12-13)17-2-3(14)7(8,9)10/h3,14H,2H2,1H3,(H,12,16).
What are the key properties of 2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1H-1,2,4-triazine-5,6-dione?
2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1H-1,2,4-triazine-5,6-dione has a molecular weight of 271.22 g/mol, XLogP of -0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 114001469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).