N-(3,4-difluorophenyl)-2-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide

C19H14F2N4O4S — CID 135901490

IUPACN-(3,4-difluorophenyl)-2-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccc3c(c2)OCCO3)c(=O)[nH]1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C19H14F2N4O4S/c20-12-3-2-11(8-13(12)21)22-16(26)9-30-19-23-18(27)17(24-25-19)10-1-4-14-15(7-10)29-6-5-28-14/h1-4,7-8H,5-6,9H2,(H,22,26)(H,23,25,27)
InChIKeyHPVQICNUBMGMAO-UHFFFAOYSA-N
MW432.41 g/mol
LogP2.61
Rot. Bonds5

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

N-(3,4-difluorophenyl)-2-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide (PubChem CID 135901490) has the molecular formula C19H14F2N4O4S and a molecular weight of 432.41 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-2-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-2-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
PubChem CID135901490
Molecular FormulaC19H14F2N4O4S
Molecular Weight432.41 g/mol
Exact Mass432.07
IUPAC NameN-(3,4-difluorophenyl)-2-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccc3c(c2)OCCO3)c(=O)[nH]1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C19H14F2N4O4S/c20-12-3-2-11(8-13(12)21)22-16(26)9-30-19-23-18(27)17(24-25-19)10-1-4-14-15(7-10)29-6-5-28-14/h1-4,7-8H,5-6,9H2,(H,22,26)(H,23,25,27)
InChIKeyHPVQICNUBMGMAO-UHFFFAOYSA-N
XLogP2.61
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(3,4-difluorophenyl)-2-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

2-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 135901487
2-(3,4-difluorophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 7737032
N-(4-fluorophenyl)-2-[[6-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
CID 135889610
N-(9,10-dioxoanthracen-2-yl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135996901
N-(3,5-dichlorophenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135996925
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 27572481
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(4-fluorophenyl)-2-phenyl-1H-imidazol-4-yl]sulfanyl]acetamide
CID 20852143
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-fluorophenyl)acetamide
CID 7458007
N-(1,3-benzodioxol-5-yl)-2-[[6-[(2-chlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
CID 135634796
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7277445
2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 135996871
2-[[6-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 135858547

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-2-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3,4-difluorophenyl)-2-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide (CID 135901490) is N-(3,4-difluorophenyl)-2-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-2-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3,4-difluorophenyl)-2-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(-c2ccc3c(c2)OCCO3)c(=O)[nH]1)Nc1ccc(F)c(F)c1.
What is the InChIKey of N-(3,4-difluorophenyl)-2-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide?
The InChIKey is HPVQICNUBMGMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N4O4S/c20-12-3-2-11(8-13(12)21)22-16(26)9-30-19-23-18(27)17(24-25-19)10-1-4-14-15(7-10)29-6-5-28-14/h1-4,7-8H,5-6,9H2,(H,22,26)(H,23,25,27).
What are the key properties of N-(3,4-difluorophenyl)-2-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide?
N-(3,4-difluorophenyl)-2-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide has a molecular weight of 432.41 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-2-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 135901490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).