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

C13H12F2N4O3S — CID 135507166

IUPACN-[4-(difluoromethoxy)phenyl]-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)Nc2ccc(OC(F)F)cc2)[nH]c1=O
InChIInChI=1S/C13H12F2N4O3S/c1-7-11(21)17-13(19-18-7)23-6-10(20)16-8-2-4-9(5-3-8)22-12(14)15/h2-5,12H,6H2,1H3,(H,16,20)(H,17,19,21)
InChIKeyGYOCFGSLRWXKMO-UHFFFAOYSA-N
MW342.33 g/mol
LogP1.81
Rot. Bonds6

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

N-[4-(difluoromethoxy)phenyl]-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide (PubChem CID 135507166) has the molecular formula C13H12F2N4O3S and a molecular weight of 342.33 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)phenyl]-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(difluoromethoxy)phenyl]-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
PubChem CID135507166
Molecular FormulaC13H12F2N4O3S
Molecular Weight342.33 g/mol
Exact Mass342.06
IUPAC NameN-[4-(difluoromethoxy)phenyl]-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)Nc2ccc(OC(F)F)cc2)[nH]c1=O
InChIInChI=1S/C13H12F2N4O3S/c1-7-11(21)17-13(19-18-7)23-6-10(20)16-8-2-4-9(5-3-8)22-12(14)15/h2-5,12H,6H2,1H3,(H,16,20)(H,17,19,21)
InChIKeyGYOCFGSLRWXKMO-UHFFFAOYSA-N
XLogP1.81
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethoxy)phenyl]-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[4-(difluoromethoxy)phenyl]-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide (CID 135507166) is N-[4-(difluoromethoxy)phenyl]-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[4-(difluoromethoxy)phenyl]-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[4-(difluoromethoxy)phenyl]-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide is Cc1nnc(SCC(=O)Nc2ccc(OC(F)F)cc2)[nH]c1=O.
What is the InChIKey of N-[4-(difluoromethoxy)phenyl]-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide?
The InChIKey is GYOCFGSLRWXKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N4O3S/c1-7-11(21)17-13(19-18-7)23-6-10(20)16-8-2-4-9(5-3-8)22-12(14)15/h2-5,12H,6H2,1H3,(H,16,20)(H,17,19,21).
What are the key properties of N-[4-(difluoromethoxy)phenyl]-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide?
N-[4-(difluoromethoxy)phenyl]-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide has a molecular weight of 342.33 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethoxy)phenyl]-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 135507166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).