3-[2-fluoro-4-(methylaminomethyl)phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

C11H13FN4OS — CID 55239259

IUPAC3-[2-fluoro-4-(methylaminomethyl)phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCNCc1ccc(Sc2n[nH]c(=O)n2C)c(F)c1
InChIInChI=1S/C11H13FN4OS/c1-13-6-7-3-4-9(8(12)5-7)18-11-15-14-10(17)16(11)2/h3-5,13H,6H2,1-2H3,(H,14,17)
InChIKeyPSYXPOPZEOFSIR-UHFFFAOYSA-N
MW268.32 g/mol
LogP1.12
Rot. Bonds4

About 3-[2-fluoro-4-(methylaminomethyl)phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

3-[2-fluoro-4-(methylaminomethyl)phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 55239259) has the molecular formula C11H13FN4OS and a molecular weight of 268.32 g/mol. Its IUPAC name is 3-[2-fluoro-4-(methylaminomethyl)phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-fluoro-4-(methylaminomethyl)phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID55239259
Molecular FormulaC11H13FN4OS
Molecular Weight268.32 g/mol
Exact Mass268.08
IUPAC Name3-[2-fluoro-4-(methylaminomethyl)phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCNCc1ccc(Sc2n[nH]c(=O)n2C)c(F)c1
InChIInChI=1S/C11H13FN4OS/c1-13-6-7-3-4-9(8(12)5-7)18-11-15-14-10(17)16(11)2/h3-5,13H,6H2,1-2H3,(H,14,17)
InChIKeyPSYXPOPZEOFSIR-UHFFFAOYSA-N
XLogP1.12
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-(methylaminomethyl)phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-fluoro-4-(methylaminomethyl)phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (CID 55239259) is 3-[2-fluoro-4-(methylaminomethyl)phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-fluoro-4-(methylaminomethyl)phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-fluoro-4-(methylaminomethyl)phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is CNCc1ccc(Sc2n[nH]c(=O)n2C)c(F)c1.
What is the InChIKey of 3-[2-fluoro-4-(methylaminomethyl)phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is PSYXPOPZEOFSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN4OS/c1-13-6-7-3-4-9(8(12)5-7)18-11-15-14-10(17)16(11)2/h3-5,13H,6H2,1-2H3,(H,14,17).
What are the key properties of 3-[2-fluoro-4-(methylaminomethyl)phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
3-[2-fluoro-4-(methylaminomethyl)phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 268.32 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-(methylaminomethyl)phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 55239259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).