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

C9H11FN6OS — CID 80891854

IUPAC3-(2-amino-5-fluoropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(Sc2nc(N)ncc2F)n[nH]c1=O
InChIInChI=1S/C9H11FN6OS/c1-4(2)16-8(17)14-15-9(16)18-6-5(10)3-12-7(11)13-6/h3-4H,1-2H3,(H,14,17)(H2,11,12,13)
InChIKeyGWIHNGNNEFTOLU-UHFFFAOYSA-N
MW270.29 g/mol
LogP0.81
Rot. Bonds3

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

3-(2-amino-5-fluoropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 80891854) has the molecular formula C9H11FN6OS and a molecular weight of 270.29 g/mol. Its IUPAC name is 3-(2-amino-5-fluoropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-amino-5-fluoropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID80891854
Molecular FormulaC9H11FN6OS
Molecular Weight270.29 g/mol
Exact Mass270.07
IUPAC Name3-(2-amino-5-fluoropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(Sc2nc(N)ncc2F)n[nH]c1=O
InChIInChI=1S/C9H11FN6OS/c1-4(2)16-8(17)14-15-9(16)18-6-5(10)3-12-7(11)13-6/h3-4H,1-2H3,(H,14,17)(H2,11,12,13)
InChIKeyGWIHNGNNEFTOLU-UHFFFAOYSA-N
XLogP0.81
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-5-fluoropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-amino-5-fluoropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 80891854) is 3-(2-amino-5-fluoropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-amino-5-fluoropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-amino-5-fluoropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is CC(C)n1c(Sc2nc(N)ncc2F)n[nH]c1=O.
What is the InChIKey of 3-(2-amino-5-fluoropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is GWIHNGNNEFTOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN6OS/c1-4(2)16-8(17)14-15-9(16)18-6-5(10)3-12-7(11)13-6/h3-4H,1-2H3,(H,14,17)(H2,11,12,13).
What are the key properties of 3-(2-amino-5-fluoropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-(2-amino-5-fluoropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 270.29 g/mol, XLogP of 0.81, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-5-fluoropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 80891854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).