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

C22H21F2N5O3S — CID 75552351

IUPACN-(2,5-difluorophenyl)-2-[[7-(3-methoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide
SMILESCCC(SC1=NNC2C(=O)N(c3cccc(OC)c3)C=CN12)C(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C22H21F2N5O3S/c1-3-18(20(30)25-17-11-13(23)7-8-16(17)24)33-22-27-26-19-21(31)28(9-10-29(19)22)14-5-4-6-15(12-14)32-2/h4-12,18-19,26H,3H2,1-2H3,(H,25,30)
InChIKeyKIGJLSTUHWVFBW-UHFFFAOYSA-N
MW473.51 g/mol
LogP3.44
Rot. Bonds6

About 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

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 (PubChem CID 75552351) has the molecular formula C22H21F2N5O3S and a molecular weight of 473.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(2,5-difluorophenyl)-2-[[7-(3-methoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide
PubChem CID75552351
Molecular FormulaC22H21F2N5O3S
Molecular Weight473.51 g/mol
Exact Mass473.13
IUPAC NameN-(2,5-difluorophenyl)-2-[[7-(3-methoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide
SMILESCCC(SC1=NNC2C(=O)N(c3cccc(OC)c3)C=CN12)C(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C22H21F2N5O3S/c1-3-18(20(30)25-17-11-13(23)7-8-16(17)24)33-22-27-26-19-21(31)28(9-10-29(19)22)14-5-4-6-15(12-14)32-2/h4-12,18-19,26H,3H2,1-2H3,(H,25,30)
InChIKeyKIGJLSTUHWVFBW-UHFFFAOYSA-N
XLogP3.44
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
N-(3-fluorophenyl)-2-[[7-(3-methoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
CID 75552183
N-(4-chlorophenyl)-2-[[7-(3-methoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
CID 75552042
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
N-(2,5-difluorophenyl)-2-[(3-methyl-2-oxo-3H-imidazo[1,2-c]quinazolin-5-yl)sulfanyl]butanamide
CID 163335956
(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-(3-methoxyphenyl)-2-phenylsulfanylbutanamide
CID 23886285
ethyl 2-[4-[(2S)-1-(2,5-difluoroanilino)-1-oxobutan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 95066139
N-(2,4-difluorophenyl)-2-[[4-ethyl-5-[1-(3-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43870091
N-(2,5-difluorophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869982
N-(2,5-difluorophenyl)-2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 121051849

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(SC1=NNC2C(=O)N(c3cccc(OC)c3)C=CN12)C(=O)Nc1cc(F)ccc1F.
What is the InChIKey of 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?
The InChIKey is KIGJLSTUHWVFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O3S/c1-3-18(20(30)25-17-11-13(23)7-8-16(17)24)33-22-27-26-19-21(31)28(9-10-29(19)22)14-5-4-6-15(12-14)32-2/h4-12,18-19,26H,3H2,1-2H3,(H,25,30).
What are the key properties of 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?
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 has a molecular weight of 473.51 g/mol, XLogP of 3.44, 6 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-(3-methoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide is sourced from PubChem (CID 75552351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).