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

C7H6FN5OS — CID 115417359

IUPAC3-(6-fluoropyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(Sc2cc(F)ncn2)n[nH]c1=O
InChIInChI=1S/C7H6FN5OS/c1-13-6(14)11-12-7(13)15-5-2-4(8)9-3-10-5/h2-3H,1H3,(H,11,14)
InChIKeyUTLHRFKNEXUONU-UHFFFAOYSA-N
MW227.22 g/mol
LogP0.19
Rot. Bonds2

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

3-(6-fluoropyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 115417359) has the molecular formula C7H6FN5OS and a molecular weight of 227.22 g/mol. Its IUPAC name is 3-(6-fluoropyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(6-fluoropyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID115417359
Molecular FormulaC7H6FN5OS
Molecular Weight227.22 g/mol
Exact Mass227.03
IUPAC Name3-(6-fluoropyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(Sc2cc(F)ncn2)n[nH]c1=O
InChIInChI=1S/C7H6FN5OS/c1-13-6(14)11-12-7(13)15-5-2-4(8)9-3-10-5/h2-3H,1H3,(H,11,14)
InChIKeyUTLHRFKNEXUONU-UHFFFAOYSA-N
XLogP0.19
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoropyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(6-fluoropyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (CID 115417359) is 3-(6-fluoropyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(6-fluoropyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(6-fluoropyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is Cn1c(Sc2cc(F)ncn2)n[nH]c1=O.
What is the InChIKey of 3-(6-fluoropyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is UTLHRFKNEXUONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6FN5OS/c1-13-6(14)11-12-7(13)15-5-2-4(8)9-3-10-5/h2-3H,1H3,(H,11,14).
What are the key properties of 3-(6-fluoropyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
3-(6-fluoropyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 227.22 g/mol, XLogP of 0.19, 2 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-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 115417359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).