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

C13H15FN4O2S — CID 107784514

IUPAC3-[1-amino-1-(4-fluorophenyl)propan-2-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCC(Sc1nc(=O)c(=O)[nH]n1C)C(N)c1ccc(F)cc1
InChIInChI=1S/C13H15FN4O2S/c1-7(10(15)8-3-5-9(14)6-4-8)21-13-16-11(19)12(20)17-18(13)2/h3-7,10H,15H2,1-2H3,(H,17,20)
InChIKeyPILZWRARLCGNDV-UHFFFAOYSA-N
MW310.35 g/mol
LogP0.79
Rot. Bonds4

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

3-[1-amino-1-(4-fluorophenyl)propan-2-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (PubChem CID 107784514) has the molecular formula C13H15FN4O2S and a molecular weight of 310.35 g/mol. Its IUPAC name is 3-[1-amino-1-(4-fluorophenyl)propan-2-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-[1-amino-1-(4-fluorophenyl)propan-2-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
PubChem CID107784514
Molecular FormulaC13H15FN4O2S
Molecular Weight310.35 g/mol
Exact Mass310.09
IUPAC Name3-[1-amino-1-(4-fluorophenyl)propan-2-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCC(Sc1nc(=O)c(=O)[nH]n1C)C(N)c1ccc(F)cc1
InChIInChI=1S/C13H15FN4O2S/c1-7(10(15)8-3-5-9(14)6-4-8)21-13-16-11(19)12(20)17-18(13)2/h3-7,10H,15H2,1-2H3,(H,17,20)
InChIKeyPILZWRARLCGNDV-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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-amino-1-(4-fluorophenyl)propan-2-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-[1-amino-1-(4-fluorophenyl)propan-2-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (CID 107784514) is 3-[1-amino-1-(4-fluorophenyl)propan-2-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-[1-amino-1-(4-fluorophenyl)propan-2-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-[1-amino-1-(4-fluorophenyl)propan-2-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is CC(Sc1nc(=O)c(=O)[nH]n1C)C(N)c1ccc(F)cc1.
What is the InChIKey of 3-[1-amino-1-(4-fluorophenyl)propan-2-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is PILZWRARLCGNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O2S/c1-7(10(15)8-3-5-9(14)6-4-8)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-[1-amino-1-(4-fluorophenyl)propan-2-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
3-[1-amino-1-(4-fluorophenyl)propan-2-yl]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-[1-amino-1-(4-fluorophenyl)propan-2-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 107784514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).