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

C7H7FN6OS — CID 80891869

IUPAC3-(2-amino-5-fluoropyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(Sc2nc(N)ncc2F)n[nH]c1=O
InChIInChI=1S/C7H7FN6OS/c1-14-6(15)12-13-7(14)16-4-3(8)2-10-5(9)11-4/h2H,1H3,(H,12,15)(H2,9,10,11)
InChIKeyLSGONSQWEOODLC-UHFFFAOYSA-N
MW242.24 g/mol
LogP-0.23
Rot. Bonds2

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

3-(2-amino-5-fluoropyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 80891869) has the molecular formula C7H7FN6OS and a molecular weight of 242.24 g/mol. Its IUPAC name is 3-(2-amino-5-fluoropyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-amino-5-fluoropyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID80891869
Molecular FormulaC7H7FN6OS
Molecular Weight242.24 g/mol
Exact Mass242.04
IUPAC Name3-(2-amino-5-fluoropyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(Sc2nc(N)ncc2F)n[nH]c1=O
InChIInChI=1S/C7H7FN6OS/c1-14-6(15)12-13-7(14)16-4-3(8)2-10-5(9)11-4/h2H,1H3,(H,12,15)(H2,9,10,11)
InChIKeyLSGONSQWEOODLC-UHFFFAOYSA-N
XLogP-0.23
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 5-0.23
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-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-amino-5-fluoropyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (CID 80891869) is 3-(2-amino-5-fluoropyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-amino-5-fluoropyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-amino-5-fluoropyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is Cn1c(Sc2nc(N)ncc2F)n[nH]c1=O.
What is the InChIKey of 3-(2-amino-5-fluoropyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is LSGONSQWEOODLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7FN6OS/c1-14-6(15)12-13-7(14)16-4-3(8)2-10-5(9)11-4/h2H,1H3,(H,12,15)(H2,9,10,11).
What are the key properties of 3-(2-amino-5-fluoropyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
3-(2-amino-5-fluoropyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 242.24 g/mol, XLogP of -0.23, 2 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-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 80891869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).