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

C13H13FN4O2S — CID 135472834

IUPACN-[(4-fluorophenyl)methyl]-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)NCc2ccc(F)cc2)[nH]c1=O
InChIInChI=1S/C13H13FN4O2S/c1-8-12(20)16-13(18-17-8)21-7-11(19)15-6-9-2-4-10(14)5-3-9/h2-5H,6-7H2,1H3,(H,15,19)(H,16,18,20)
InChIKeyPKPYAGAVPCBSGH-UHFFFAOYSA-N
MW308.34 g/mol
LogP1.02
Rot. Bonds5

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

N-[(4-fluorophenyl)methyl]-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide (PubChem CID 135472834) has the molecular formula C13H13FN4O2S and a molecular weight of 308.34 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
PubChem CID135472834
Molecular FormulaC13H13FN4O2S
Molecular Weight308.34 g/mol
Exact Mass308.07
IUPAC NameN-[(4-fluorophenyl)methyl]-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)NCc2ccc(F)cc2)[nH]c1=O
InChIInChI=1S/C13H13FN4O2S/c1-8-12(20)16-13(18-17-8)21-7-11(19)15-6-9-2-4-10(14)5-3-9/h2-5H,6-7H2,1H3,(H,15,19)(H,16,18,20)
InChIKeyPKPYAGAVPCBSGH-UHFFFAOYSA-N
XLogP1.02
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-(4-fluorobenzyl)-2-((2-oxo-1,2-dihydropyrimidin-4-yl)thio)acetamide
CID 7183857
N-benzyl-2-[(5-hydroxy-6-methyl-1,2,4-triazin-3-yl)thio]acetamide
CID 135402510
ST093069
CID 2729933
N-[(4-fluorophenyl)methyl]-2-[(6-methyl-2-oxo-1H-pyrimidin-4-yl)sulfanyl]acetamide
CID 7183929
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-[(4-fluorophenyl)methyl]-2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide
CID 7259016
(2E)-3-benzyl-2-(isopropylidenehydrazono)thiazolidin-4-one
CID 118714703

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide (CID 135472834) is N-[(4-fluorophenyl)methyl]-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide is Cc1nnc(SCC(=O)NCc2ccc(F)cc2)[nH]c1=O.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide?
The InChIKey is PKPYAGAVPCBSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O2S/c1-8-12(20)16-13(18-17-8)21-7-11(19)15-6-9-2-4-10(14)5-3-9/h2-5H,6-7H2,1H3,(H,15,19)(H,16,18,20).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide?
N-[(4-fluorophenyl)methyl]-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide has a molecular weight of 308.34 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 135472834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).