3-[2-amino-1-(2-fluorophenyl)propyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione

C13H15FN4O2S — CID 107785790

IUPAC3-[2-amino-1-(2-fluorophenyl)propyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCC(N)C(Sc1nc(=O)c(=O)[nH]n1C)c1ccccc1F
InChIInChI=1S/C13H15FN4O2S/c1-7(15)10(8-5-3-4-6-9(8)14)21-13-16-11(19)12(20)17-18(13)2/h3-7,10H,15H2,1-2H3,(H,17,20)
InChIKeyICOPGTUCIDPIQY-UHFFFAOYSA-N
MW310.35 g/mol
LogP0.79
Rot. Bonds4

About 3-[2-amino-1-(2-fluorophenyl)propyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione

3-[2-amino-1-(2-fluorophenyl)propyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (PubChem CID 107785790) has the molecular formula C13H15FN4O2S and a molecular weight of 310.35 g/mol. Its IUPAC name is 3-[2-amino-1-(2-fluorophenyl)propyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-[2-amino-1-(2-fluorophenyl)propyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
PubChem CID107785790
Molecular FormulaC13H15FN4O2S
Molecular Weight310.35 g/mol
Exact Mass310.09
IUPAC Name3-[2-amino-1-(2-fluorophenyl)propyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCC(N)C(Sc1nc(=O)c(=O)[nH]n1C)c1ccccc1F
InChIInChI=1S/C13H15FN4O2S/c1-7(15)10(8-5-3-4-6-9(8)14)21-13-16-11(19)12(20)17-18(13)2/h3-7,10H,15H2,1-2H3,(H,17,20)
InChIKeyICOPGTUCIDPIQY-UHFFFAOYSA-N
XLogP0.79
TPSA93.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-amino-1-(2-fluorophenyl)propyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione with MolForge

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Related Compounds

3-[2-amino-1-(2-fluorophenyl)propyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 62883025
1-(2-fluorophenyl)-1-(1-methylimidazol-2-yl)sulfanylpropan-2-amine
CID 55018556
3-(2-amino-3-fluorophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785627
3-[2-amino-2-(2-methylphenyl)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107784406
1-(2-fluorophenyl)-1-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-2-amine
CID 65043474
1-(2-fluorophenyl)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-amine
CID 55019046
3-[2-amino-2-(2-methoxyphenyl)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107784548
3-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786267
3-[4-[(1S)-1-aminoethyl]phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786128
1-(2-bromophenyl)sulfanyl-1-(2-fluorophenyl)propan-2-amine
CID 55018560
1-(2-fluorophenyl)-1-(4-methylphenyl)sulfanylpropan-2-amine
CID 55018702
3-[2-amino-1-(2-fluorophenyl)butyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 62884773

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-1-(2-fluorophenyl)propyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-[2-amino-1-(2-fluorophenyl)propyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (CID 107785790) is 3-[2-amino-1-(2-fluorophenyl)propyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-[2-amino-1-(2-fluorophenyl)propyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-[2-amino-1-(2-fluorophenyl)propyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is CC(N)C(Sc1nc(=O)c(=O)[nH]n1C)c1ccccc1F.
What is the InChIKey of 3-[2-amino-1-(2-fluorophenyl)propyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is ICOPGTUCIDPIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O2S/c1-7(15)10(8-5-3-4-6-9(8)14)21-13-16-11(19)12(20)17-18(13)2/h3-7,10H,15H2,1-2H3,(H,17,20).
What are the key properties of 3-[2-amino-1-(2-fluorophenyl)propyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
3-[2-amino-1-(2-fluorophenyl)propyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione has a molecular weight of 310.35 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-1-(2-fluorophenyl)propyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 107785790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).