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

C12H15FN4OS — CID 55128754

IUPAC3-[3-fluoro-2-[1-(methylamino)ethyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCNC(C)c1c(F)cccc1Sc1n[nH]c(=O)n1C
InChIInChI=1S/C12H15FN4OS/c1-7(14-2)10-8(13)5-4-6-9(10)19-12-16-15-11(18)17(12)3/h4-7,14H,1-3H3,(H,15,18)
InChIKeyFCWRZEUCFHWEBH-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.68
Rot. Bonds4

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

3-[3-fluoro-2-[1-(methylamino)ethyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 55128754) has the molecular formula C12H15FN4OS and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-[3-fluoro-2-[1-(methylamino)ethyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[3-fluoro-2-[1-(methylamino)ethyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID55128754
Molecular FormulaC12H15FN4OS
Molecular Weight282.34 g/mol
Exact Mass282.10
IUPAC Name3-[3-fluoro-2-[1-(methylamino)ethyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCNC(C)c1c(F)cccc1Sc1n[nH]c(=O)n1C
InChIInChI=1S/C12H15FN4OS/c1-7(14-2)10-8(13)5-4-6-9(10)19-12-16-15-11(18)17(12)3/h4-7,14H,1-3H3,(H,15,18)
InChIKeyFCWRZEUCFHWEBH-UHFFFAOYSA-N
XLogP1.68
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-2-[1-(methylamino)ethyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[3-fluoro-2-[1-(methylamino)ethyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (CID 55128754) is 3-[3-fluoro-2-[1-(methylamino)ethyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[3-fluoro-2-[1-(methylamino)ethyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[3-fluoro-2-[1-(methylamino)ethyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is CNC(C)c1c(F)cccc1Sc1n[nH]c(=O)n1C.
What is the InChIKey of 3-[3-fluoro-2-[1-(methylamino)ethyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is FCWRZEUCFHWEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4OS/c1-7(14-2)10-8(13)5-4-6-9(10)19-12-16-15-11(18)17(12)3/h4-7,14H,1-3H3,(H,15,18).
What are the key properties of 3-[3-fluoro-2-[1-(methylamino)ethyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
3-[3-fluoro-2-[1-(methylamino)ethyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 282.34 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-2-[1-(methylamino)ethyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 55128754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).