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

C7H9F3N4O2S — CID 107785847

IUPAC3-(3-amino-1,1,1-trifluoropropan-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1SC(CN)C(F)(F)F
InChIInChI=1S/C7H9F3N4O2S/c1-14-6(12-4(15)5(16)13-14)17-3(2-11)7(8,9)10/h3H,2,11H2,1H3,(H,13,16)
InChIKeyWDEKAYLSRFCMBV-UHFFFAOYSA-N
MW270.24 g/mol
LogP-0.55
Rot. Bonds3

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

3-(3-amino-1,1,1-trifluoropropan-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (PubChem CID 107785847) has the molecular formula C7H9F3N4O2S and a molecular weight of 270.24 g/mol. Its IUPAC name is 3-(3-amino-1,1,1-trifluoropropan-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-(3-amino-1,1,1-trifluoropropan-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
PubChem CID107785847
Molecular FormulaC7H9F3N4O2S
Molecular Weight270.24 g/mol
Exact Mass270.04
IUPAC Name3-(3-amino-1,1,1-trifluoropropan-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1SC(CN)C(F)(F)F
InChIInChI=1S/C7H9F3N4O2S/c1-14-6(12-4(15)5(16)13-14)17-3(2-11)7(8,9)10/h3H,2,11H2,1H3,(H,13,16)
InChIKeyWDEKAYLSRFCMBV-UHFFFAOYSA-N
XLogP-0.55
TPSA93.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-(3-amino-1,1,1-trifluoropropan-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-1,1,1-trifluoropropan-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-(3-amino-1,1,1-trifluoropropan-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (CID 107785847) is 3-(3-amino-1,1,1-trifluoropropan-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-trifluoropropan-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-(3-amino-1,1,1-trifluoropropan-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is Cn1[nH]c(=O)c(=O)nc1SC(CN)C(F)(F)F.
What is the InChIKey of 3-(3-amino-1,1,1-trifluoropropan-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is WDEKAYLSRFCMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N4O2S/c1-14-6(12-4(15)5(16)13-14)17-3(2-11)7(8,9)10/h3H,2,11H2,1H3,(H,13,16).
What are the key properties of 3-(3-amino-1,1,1-trifluoropropan-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
3-(3-amino-1,1,1-trifluoropropan-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione has a molecular weight of 270.24 g/mol, XLogP of -0.55, 3 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-trifluoropropan-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 107785847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).