3-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

C8H9FN6OS — CID 80891867

IUPAC3-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCNc1ncc(F)c(Sc2n[nH]c(=O)n2C)n1
InChIInChI=1S/C8H9FN6OS/c1-10-6-11-3-4(9)5(12-6)17-8-14-13-7(16)15(8)2/h3H,1-2H3,(H,13,16)(H,10,11,12)
InChIKeyMUPRNKMLWLHCMD-UHFFFAOYSA-N
MW256.27 g/mol
LogP0.23
Rot. Bonds3

About 3-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

3-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 80891867) has the molecular formula C8H9FN6OS and a molecular weight of 256.27 g/mol. Its IUPAC name is 3-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID80891867
Molecular FormulaC8H9FN6OS
Molecular Weight256.27 g/mol
Exact Mass256.05
IUPAC Name3-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCNc1ncc(F)c(Sc2n[nH]c(=O)n2C)n1
InChIInChI=1S/C8H9FN6OS/c1-10-6-11-3-4(9)5(12-6)17-8-14-13-7(16)15(8)2/h3H,1-2H3,(H,13,16)(H,10,11,12)
InChIKeyMUPRNKMLWLHCMD-UHFFFAOYSA-N
XLogP0.23
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

3-(5-fluoro-2-hydrazinylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 80929228
3-[2-(ethylamino)-5-fluoropyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 80892157
5-fluoro-4-(4-fluorophenyl)sulfanyl-N-methylpyrimidin-2-amine
CID 80883253
4-(2,5-dimethylphenyl)sulfanyl-5-fluoro-N-methylpyrimidin-2-amine
CID 80893618
4-methyl-3-[[3-methyl-5-(methylaminomethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one
CID 80651151
5-fluoro-4-(1H-indol-2-ylsulfanyl)-N-methylpyrimidin-2-amine
CID 80890508
2-methyl-3-[5-methyl-2-(methylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazine-5,6-dione
CID 107785336
4-[(3-chloro-2-pyridinyl)sulfanyl]-5-fluoro-N-methylpyrimidin-2-amine
CID 80891170
4-tert-butylsulfanyl-5-fluoro-N-methylpyrimidin-2-amine
CID 80886788
3-[2-(ethylamino)quinazolin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 80882976
3-[2-fluoro-4-[1-(methylamino)ethyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 55128709
3-[2-(ethylamino)-6-methylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 103334802

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (CID 80891867) is 3-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is CNc1ncc(F)c(Sc2n[nH]c(=O)n2C)n1.
What is the InChIKey of 3-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is MUPRNKMLWLHCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FN6OS/c1-10-6-11-3-4(9)5(12-6)17-8-14-13-7(16)15(8)2/h3H,1-2H3,(H,13,16)(H,10,11,12).
What are the key properties of 3-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
3-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 256.27 g/mol, XLogP of 0.23, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 80891867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).