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

C9H5ClF3N5O2S — CID 107786180

IUPAC3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1Sc1cc(Cl)nc(C(F)(F)F)n1
InChIInChI=1S/C9H5ClF3N5O2S/c1-18-8(16-5(19)6(20)17-18)21-4-2-3(10)14-7(15-4)9(11,12)13/h2H,1H3,(H,17,20)
InChIKeyUKMBBIPTQMGOIZ-UHFFFAOYSA-N
MW339.69 g/mol
LogP1.08
Rot. Bonds2

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

3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (PubChem CID 107786180) has the molecular formula C9H5ClF3N5O2S and a molecular weight of 339.69 g/mol. Its IUPAC name is 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
PubChem CID107786180
Molecular FormulaC9H5ClF3N5O2S
Molecular Weight339.69 g/mol
Exact Mass338.98
IUPAC Name3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1Sc1cc(Cl)nc(C(F)(F)F)n1
InChIInChI=1S/C9H5ClF3N5O2S/c1-18-8(16-5(19)6(20)17-18)21-4-2-3(10)14-7(15-4)9(11,12)13/h2H,1H3,(H,17,20)
InChIKeyUKMBBIPTQMGOIZ-UHFFFAOYSA-N
XLogP1.08
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.69
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (CID 107786180) is 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is Cn1[nH]c(=O)c(=O)nc1Sc1cc(Cl)nc(C(F)(F)F)n1.
What is the InChIKey of 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is UKMBBIPTQMGOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF3N5O2S/c1-18-8(16-5(19)6(20)17-18)21-4-2-3(10)14-7(15-4)9(11,12)13/h2H,1H3,(H,17,20).
What are the key properties of 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione has a molecular weight of 339.69 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 107786180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).