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

C12H12FN5O2S — CID 7196646

IUPAC2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
SMILESCc1nnc(SCC(=O)Nc2cccc(F)c2)n(N)c1=O
InChIInChI=1S/C12H12FN5O2S/c1-7-11(20)18(14)12(17-16-7)21-6-10(19)15-9-4-2-3-8(13)5-9/h2-5H,6,14H2,1H3,(H,15,19)
InChIKeyWDYWZHQBOFCELO-UHFFFAOYSA-N
MW309.33 g/mol
LogP0.53
Rot. Bonds4

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

2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide (PubChem CID 7196646) has the molecular formula C12H12FN5O2S and a molecular weight of 309.33 g/mol. Its IUPAC name is 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
PubChem CID7196646
Molecular FormulaC12H12FN5O2S
Molecular Weight309.33 g/mol
Exact Mass309.07
IUPAC Name2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
SMILESCc1nnc(SCC(=O)Nc2cccc(F)c2)n(N)c1=O
InChIInChI=1S/C12H12FN5O2S/c1-7-11(20)18(14)12(17-16-7)21-6-10(19)15-9-4-2-3-8(13)5-9/h2-5H,6,14H2,1H3,(H,15,19)
InChIKeyWDYWZHQBOFCELO-UHFFFAOYSA-N
XLogP0.53
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 7196648
2-[[4-amino-6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 18580767
ethyl 3-[[2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzoate
CID 39757576
3-[4-amino-3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoate
CID 7590476
N-(3-acetamidophenyl)-2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7397975
2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 7398151
2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 7398160
2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 63315183
2-[[4-amino-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 7590664
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-chloro-2-methylphenyl)acetamide
CID 7846378
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 4288406
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(dimethylsulfamoyl)phenyl]acetamide
CID 22829914

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide (CID 7196646) is 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide is Cc1nnc(SCC(=O)Nc2cccc(F)c2)n(N)c1=O.
What is the InChIKey of 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide?
The InChIKey is WDYWZHQBOFCELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN5O2S/c1-7-11(20)18(14)12(17-16-7)21-6-10(19)15-9-4-2-3-8(13)5-9/h2-5H,6,14H2,1H3,(H,15,19).
What are the key properties of 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide?
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide has a molecular weight of 309.33 g/mol, XLogP of 0.53, 4 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-(3-fluorophenyl)acetamide is sourced from PubChem (CID 7196646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).