3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione

C9H13F3N4O2S — CID 107785858

IUPAC3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCCC(N)C(Sc1nc(=O)c(=O)[nH]n1C)C(F)(F)F
InChIInChI=1S/C9H13F3N4O2S/c1-3-4(13)5(9(10,11)12)19-8-14-6(17)7(18)15-16(8)2/h4-5H,3,13H2,1-2H3,(H,15,18)
InChIKeyWDWOKUJVRKJGTB-UHFFFAOYSA-N
MW298.29 g/mol
LogP0.23
Rot. Bonds4

About 3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione

3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (PubChem CID 107785858) has the molecular formula C9H13F3N4O2S and a molecular weight of 298.29 g/mol. Its IUPAC name is 3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
PubChem CID107785858
Molecular FormulaC9H13F3N4O2S
Molecular Weight298.29 g/mol
Exact Mass298.07
IUPAC Name3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCCC(N)C(Sc1nc(=O)c(=O)[nH]n1C)C(F)(F)F
InChIInChI=1S/C9H13F3N4O2S/c1-3-4(13)5(9(10,11)12)19-8-14-6(17)7(18)15-16(8)2/h4-5H,3,13H2,1-2H3,(H,15,18)
InChIKeyWDWOKUJVRKJGTB-UHFFFAOYSA-N
XLogP0.23
TPSA93.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 50.23
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-amino-1,1,1-trifluoropentan-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (CID 107785858) is 3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is CCC(N)C(Sc1nc(=O)c(=O)[nH]n1C)C(F)(F)F.
What is the InChIKey of 3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is WDWOKUJVRKJGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O2S/c1-3-4(13)5(9(10,11)12)19-8-14-6(17)7(18)15-16(8)2/h4-5H,3,13H2,1-2H3,(H,15,18).
What are the key properties of 3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione has a molecular weight of 298.29 g/mol, XLogP of 0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 107785858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).