3-[(2-amino-6-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one

C12H15FN4OS — CID 55201731

IUPAC3-[(2-amino-6-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(SCc2c(N)cccc2F)n[nH]c1=O
InChIInChI=1S/C12H15FN4OS/c1-7(2)17-11(18)15-16-12(17)19-6-8-9(13)4-3-5-10(8)14/h3-5,7H,6,14H2,1-2H3,(H,15,18)
InChIKeyHVSRWPYWCJPSMC-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.17
Rot. Bonds4

About 3-[(2-amino-6-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one

3-[(2-amino-6-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 55201731) has the molecular formula C12H15FN4OS and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-[(2-amino-6-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(2-amino-6-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID55201731
Molecular FormulaC12H15FN4OS
Molecular Weight282.34 g/mol
Exact Mass282.10
IUPAC Name3-[(2-amino-6-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(SCc2c(N)cccc2F)n[nH]c1=O
InChIInChI=1S/C12H15FN4OS/c1-7(2)17-11(18)15-16-12(17)19-6-8-9(13)4-3-5-10(8)14/h3-5,7H,6,14H2,1-2H3,(H,15,18)
InChIKeyHVSRWPYWCJPSMC-UHFFFAOYSA-N
XLogP2.17
TPSA76.70 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 ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(5-fluoro-2-methylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2576434
N-(3-fluoro-4-methylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2576436
N-(5-fluoro-2-methylphenyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7445820
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 8439032
(2S)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 8460415
(2R)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 8460416
(2S)-N-(3-fluoro-4-methylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8460452
(2R)-N-(3-fluoro-4-methylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8460453
N-(2-fluoro-4-methylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8624736
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 8630383
(2S)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 8889870
(2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 8889871

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-6-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(2-amino-6-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 55201731) is 3-[(2-amino-6-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(2-amino-6-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(2-amino-6-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one is CC(C)n1c(SCc2c(N)cccc2F)n[nH]c1=O.
What is the InChIKey of 3-[(2-amino-6-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is HVSRWPYWCJPSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4OS/c1-7(2)17-11(18)15-16-12(17)19-6-8-9(13)4-3-5-10(8)14/h3-5,7H,6,14H2,1-2H3,(H,15,18).
What are the key properties of 3-[(2-amino-6-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-[(2-amino-6-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 282.34 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-6-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 55201731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).