3-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione

C9H7F3N6O2S — CID 107785233

IUPAC3-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1Sc1cc(N)nc(C(F)(F)F)n1
InChIInChI=1S/C9H7F3N6O2S/c1-18-8(16-5(19)6(20)17-18)21-4-2-3(13)14-7(15-4)9(10,11)12/h2H,1H3,(H,17,20)(H2,13,14,15)
InChIKeyUHWXINALJRRTFK-UHFFFAOYSA-N
MW320.26 g/mol
LogP0.01
Rot. Bonds2

About 3-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione

3-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (PubChem CID 107785233) has the molecular formula C9H7F3N6O2S and a molecular weight of 320.26 g/mol. Its IUPAC name is 3-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
PubChem CID107785233
Molecular FormulaC9H7F3N6O2S
Molecular Weight320.26 g/mol
Exact Mass320.03
IUPAC Name3-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1Sc1cc(N)nc(C(F)(F)F)n1
InChIInChI=1S/C9H7F3N6O2S/c1-18-8(16-5(19)6(20)17-18)21-4-2-3(13)14-7(15-4)9(10,11)12/h2H,1H3,(H,17,20)(H2,13,14,15)
InChIKeyUHWXINALJRRTFK-UHFFFAOYSA-N
XLogP0.01
TPSA119.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.26
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (CID 107785233) is 3-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is Cn1[nH]c(=O)c(=O)nc1Sc1cc(N)nc(C(F)(F)F)n1.
What is the InChIKey of 3-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is UHWXINALJRRTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N6O2S/c1-18-8(16-5(19)6(20)17-18)21-4-2-3(13)14-7(15-4)9(10,11)12/h2H,1H3,(H,17,20)(H2,13,14,15).
What are the key properties of 3-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
3-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione has a molecular weight of 320.26 g/mol, XLogP of 0.01, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 107785233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).