2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide

C13H14FN5O2S — CID 2116103

IUPAC2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCc1nnc(SCC(=O)NCc2ccc(F)cc2)n(N)c1=O
InChIInChI=1S/C13H14FN5O2S/c1-8-12(21)19(15)13(18-17-8)22-7-11(20)16-6-9-2-4-10(14)5-3-9/h2-5H,6-7,15H2,1H3,(H,16,20)
InChIKeyGDXSFNQRXBXEJG-UHFFFAOYSA-N
MW323.35 g/mol
LogP0.21
Rot. Bonds5

About 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide

2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 2116103) has the molecular formula C13H14FN5O2S and a molecular weight of 323.35 g/mol. Its IUPAC name is 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID2116103
Molecular FormulaC13H14FN5O2S
Molecular Weight323.35 g/mol
Exact Mass323.09
IUPAC Name2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCc1nnc(SCC(=O)NCc2ccc(F)cc2)n(N)c1=O
InChIInChI=1S/C13H14FN5O2S/c1-8-12(21)19(15)13(18-17-8)22-7-11(20)16-6-9-2-4-10(14)5-3-9/h2-5H,6-7,15H2,1H3,(H,16,20)
InChIKeyGDXSFNQRXBXEJG-UHFFFAOYSA-N
XLogP0.21
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide with MolForge

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Related Compounds

N-benzyl-N-methyl-2-[(6-methyl-5-oxo-2H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135415412
N-[(4-fluorophenyl)methyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2104131
N-[4-acetyl-5-(4-fluorophenyl)-4,5-dihydro-1,3,4-thiadiazol-2-yl]acetamide
CID 2881296
N-benzyl-2-[(5-hydroxy-6-methyl-1,2,4-triazin-3-yl)thio]acetamide
CID 135402510
ST093069
CID 2729933
N-(4-chlorobenzyl)-2-[(6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)thio]acetamide
CID 135415396
2-[(6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 135447156
2-((4-amino-6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)thio)-N-(2-chlorobenzyl)acetamide
CID 7196670
N-benzyl-N-tert-butyl-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135427768
N-benzyl-2-[(5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)thio]acetamide
CID 135445462
N-(2-chlorobenzyl)-2-((6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)thio)acetamide
CID 135472822
N-(4-fluorobenzyl)-2-((6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)thio)acetamide
CID 135472834

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide (CID 2116103) is 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide is Cc1nnc(SCC(=O)NCc2ccc(F)cc2)n(N)c1=O.
What is the InChIKey of 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is GDXSFNQRXBXEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN5O2S/c1-8-12(21)19(15)13(18-17-8)22-7-11(20)16-6-9-2-4-10(14)5-3-9/h2-5H,6-7,15H2,1H3,(H,16,20).
What are the key properties of 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 323.35 g/mol, XLogP of 0.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 2116103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).