3-(6-fluoropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one

C9H10FN5OS — CID 115417363

IUPAC3-(6-fluoropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(Sc2cc(F)ncn2)n[nH]c1=O
InChIInChI=1S/C9H10FN5OS/c1-5(2)15-8(16)13-14-9(15)17-7-3-6(10)11-4-12-7/h3-5H,1-2H3,(H,13,16)
InChIKeyCGDBRMMMFHAPEE-UHFFFAOYSA-N
MW255.28 g/mol
LogP1.23
Rot. Bonds3

About 3-(6-fluoropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one

3-(6-fluoropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 115417363) has the molecular formula C9H10FN5OS and a molecular weight of 255.28 g/mol. Its IUPAC name is 3-(6-fluoropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(6-fluoropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID115417363
Molecular FormulaC9H10FN5OS
Molecular Weight255.28 g/mol
Exact Mass255.06
IUPAC Name3-(6-fluoropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(Sc2cc(F)ncn2)n[nH]c1=O
InChIInChI=1S/C9H10FN5OS/c1-5(2)15-8(16)13-14-9(15)17-7-3-6(10)11-4-12-7/h3-5H,1-2H3,(H,13,16)
InChIKeyCGDBRMMMFHAPEE-UHFFFAOYSA-N
XLogP1.23
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(6-fluoropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one with MolForge

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

Launch Full Analysis

Related Compounds

3-(2-amino-6-chloropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 80735091
4-propan-2-yl-3-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-one
CID 102752353
3-[6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 80963523
3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboxylic acid
CID 62883314
3-[2-(ethylamino)-5-fluoropyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 80892157
3-[(5-amino-1,3-thiazol-2-yl)sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 102770302
3-(3-aminobutan-2-ylsulfanyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 64632154
3-(6-hydrazinylpyrazin-2-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 80929311
3-fluoro-N'-hydroxy-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
CID 76975642
4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonitrile
CID 55156875
4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde
CID 63802722
3-[4-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 55240053

Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(6-fluoropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 115417363) is 3-(6-fluoropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(6-fluoropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(6-fluoropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is CC(C)n1c(Sc2cc(F)ncn2)n[nH]c1=O.
What is the InChIKey of 3-(6-fluoropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is CGDBRMMMFHAPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FN5OS/c1-5(2)15-8(16)13-14-9(15)17-7-3-6(10)11-4-12-7/h3-5H,1-2H3,(H,13,16).
What are the key properties of 3-(6-fluoropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-(6-fluoropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 255.28 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 115417363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).