N-(2,5-difluorophenyl)-2-[[7-(4-ethoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide

C23H23F2N5O3S — CID 75552224

IUPACN-(2,5-difluorophenyl)-2-[[7-(4-ethoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide
SMILESCCOc1ccc(N2C=CN3C(SC(CC)C(=O)Nc4cc(F)ccc4F)=NNC3C2=O)cc1
InChIInChI=1S/C23H23F2N5O3S/c1-3-19(21(31)26-18-13-14(24)5-10-17(18)25)34-23-28-27-20-22(32)29(11-12-30(20)23)15-6-8-16(9-7-15)33-4-2/h5-13,19-20,27H,3-4H2,1-2H3,(H,26,31)
InChIKeyXOZXGCUWDBMWOA-UHFFFAOYSA-N
MW487.53 g/mol
LogP3.83
Rot. Bonds7

About N-(2,5-difluorophenyl)-2-[[7-(4-ethoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide

N-(2,5-difluorophenyl)-2-[[7-(4-ethoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide (PubChem CID 75552224) has the molecular formula C23H23F2N5O3S and a molecular weight of 487.53 g/mol. Its IUPAC name is N-(2,5-difluorophenyl)-2-[[7-(4-ethoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide.

Molecular Properties

Compound NameN-(2,5-difluorophenyl)-2-[[7-(4-ethoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide
PubChem CID75552224
Molecular FormulaC23H23F2N5O3S
Molecular Weight487.53 g/mol
Exact Mass487.15
IUPAC NameN-(2,5-difluorophenyl)-2-[[7-(4-ethoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide
SMILESCCOc1ccc(N2C=CN3C(SC(CC)C(=O)Nc4cc(F)ccc4F)=NNC3C2=O)cc1
InChIInChI=1S/C23H23F2N5O3S/c1-3-19(21(31)26-18-13-14(24)5-10-17(18)25)34-23-28-27-20-22(32)29(11-12-30(20)23)15-6-8-16(9-7-15)33-4-2/h5-13,19-20,27H,3-4H2,1-2H3,(H,26,31)
InChIKeyXOZXGCUWDBMWOA-UHFFFAOYSA-N
XLogP3.83
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,5-difluorophenyl)-2-[[7-(3-methoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide
CID 75552351
N-(2,5-difluorophenyl)-2-[[7-(3-methoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
CID 75552071
(2S)-N-(2,5-difluorophenyl)-2-[[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide
CID 94083206
N-(2,5-difluorophenyl)-2-(4-ethoxyphenoxy)acetamide
CID 16552755
N-(2,5-difluorophenyl)-2-[(3-methyl-2-oxo-3H-imidazo[1,2-c]quinazolin-5-yl)sulfanyl]butanamide
CID 163335956
ethyl 2-[4-[(2S)-1-(2,5-difluoroanilino)-1-oxobutan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 95066139
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 46619039
N-(2,4-difluorophenyl)-1-(4-ethoxyphenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide
CID 78348162
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-(4-ethoxyphenoxy)acetate
CID 7273684
2-(2,5-difluoroanilino)-N-(4-ethoxyphenyl)acetamide
CID 42069587
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8740195
N-[(4-chlorophenyl)methyl]-2-[[7-(3-methoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
CID 75552127

Frequently Asked Questions

What is the IUPAC name of N-(2,5-difluorophenyl)-2-[[7-(4-ethoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide?
The IUPAC name of N-(2,5-difluorophenyl)-2-[[7-(4-ethoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide (CID 75552224) is N-(2,5-difluorophenyl)-2-[[7-(4-ethoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide.
What is the SMILES notation for N-(2,5-difluorophenyl)-2-[[7-(4-ethoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide?
The canonical SMILES for N-(2,5-difluorophenyl)-2-[[7-(4-ethoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide is CCOc1ccc(N2C=CN3C(SC(CC)C(=O)Nc4cc(F)ccc4F)=NNC3C2=O)cc1.
What is the InChIKey of N-(2,5-difluorophenyl)-2-[[7-(4-ethoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide?
The InChIKey is XOZXGCUWDBMWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N5O3S/c1-3-19(21(31)26-18-13-14(24)5-10-17(18)25)34-23-28-27-20-22(32)29(11-12-30(20)23)15-6-8-16(9-7-15)33-4-2/h5-13,19-20,27H,3-4H2,1-2H3,(H,26,31).
What are the key properties of N-(2,5-difluorophenyl)-2-[[7-(4-ethoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide?
N-(2,5-difluorophenyl)-2-[[7-(4-ethoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide has a molecular weight of 487.53 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-difluorophenyl)-2-[[7-(4-ethoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide is sourced from PubChem (CID 75552224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).