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

C20H17F2N5O3S — CID 75552071

IUPACN-(2,5-difluorophenyl)-2-[[7-(3-methoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
SMILESCOc1cccc(N2C=CN3C(SCC(=O)Nc4cc(F)ccc4F)=NNC3C2=O)c1
InChIInChI=1S/C20H17F2N5O3S/c1-30-14-4-2-3-13(10-14)26-7-8-27-18(19(26)29)24-25-20(27)31-11-17(28)23-16-9-12(21)5-6-15(16)22/h2-10,18,24H,11H2,1H3,(H,23,28)
InChIKeyMCNBBAPWTWLTIQ-UHFFFAOYSA-N
MW445.45 g/mol
LogP2.67
Rot. Bonds5

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]acetamide

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 (PubChem CID 75552071) has the molecular formula C20H17F2N5O3S and a molecular weight of 445.45 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]acetamide.

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]acetamide
PubChem CID75552071
Molecular FormulaC20H17F2N5O3S
Molecular Weight445.45 g/mol
Exact Mass445.10
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]acetamide
SMILESCOc1cccc(N2C=CN3C(SCC(=O)Nc4cc(F)ccc4F)=NNC3C2=O)c1
InChIInChI=1S/C20H17F2N5O3S/c1-30-14-4-2-3-13(10-14)26-7-8-27-18(19(26)29)24-25-20(27)31-11-17(28)23-16-9-12(21)5-6-15(16)22/h2-10,18,24H,11H2,1H3,(H,23,28)
InChIKeyMCNBBAPWTWLTIQ-UHFFFAOYSA-N
XLogP2.67
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-(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-(3,5-dimethoxyphenyl)-2-[(8-oxo-7-phenyl-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)sulfanyl]acetamide
CID 75552254
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-chloro-4-methylphenyl)-2-[[7-(2-methoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
CID 75551646
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-[[5-[1-(3-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869982
N-(2,4-difluorophenyl)-2-(3-methoxyphenyl)sulfanylacetamide
CID 35040661
N-(3-methoxyphenyl)-2-[(11-phenyl-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl)sulfanyl]acetamide
CID 53006837
2-(2,5-difluoroanilino)-N-(3-methoxyphenyl)acetamide
CID 28574559
2-[[7-[(4-fluorophenyl)methyl]-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 75271558

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]acetamide?
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]acetamide (CID 75552071) 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]acetamide.
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]acetamide?
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]acetamide is COc1cccc(N2C=CN3C(SCC(=O)Nc4cc(F)ccc4F)=NNC3C2=O)c1.
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]acetamide?
The InChIKey is MCNBBAPWTWLTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N5O3S/c1-30-14-4-2-3-13(10-14)26-7-8-27-18(19(26)29)24-25-20(27)31-11-17(28)23-16-9-12(21)5-6-15(16)22/h2-10,18,24H,11H2,1H3,(H,23,28).
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]acetamide?
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 has a molecular weight of 445.45 g/mol, XLogP of 2.67, 5 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]acetamide is sourced from PubChem (CID 75552071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).