N-(3-fluorophenyl)-2-[[7-(3-methoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide

C20H18FN5O3S — CID 75552183

IUPACN-(3-fluorophenyl)-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)Nc4cccc(F)c4)=NNC3C2=O)c1
InChIInChI=1S/C20H18FN5O3S/c1-29-16-7-3-6-15(11-16)25-8-9-26-18(19(25)28)23-24-20(26)30-12-17(27)22-14-5-2-4-13(21)10-14/h2-11,18,23H,12H2,1H3,(H,22,27)
InChIKeyJYIZJBUVWCKVIZ-UHFFFAOYSA-N
MW427.46 g/mol
LogP2.53
Rot. Bonds5

About N-(3-fluorophenyl)-2-[[7-(3-methoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide

N-(3-fluorophenyl)-2-[[7-(3-methoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide (PubChem CID 75552183) has the molecular formula C20H18FN5O3S and a molecular weight of 427.46 g/mol. Its IUPAC name is N-(3-fluorophenyl)-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-(3-fluorophenyl)-2-[[7-(3-methoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
PubChem CID75552183
Molecular FormulaC20H18FN5O3S
Molecular Weight427.46 g/mol
Exact Mass427.11
IUPAC NameN-(3-fluorophenyl)-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)Nc4cccc(F)c4)=NNC3C2=O)c1
InChIInChI=1S/C20H18FN5O3S/c1-29-16-7-3-6-15(11-16)25-8-9-26-18(19(25)28)23-24-20(26)30-12-17(27)22-14-5-2-4-13(21)10-14/h2-11,18,23H,12H2,1H3,(H,22,27)
InChIKeyJYIZJBUVWCKVIZ-UHFFFAOYSA-N
XLogP2.53
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 52.53
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]acetamide
CID 75552071
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-(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-(2,5-difluorophenyl)-2-[[7-(3-methoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide
CID 75552351
3-ethyl-7-(3-fluorophenyl)-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 74824472
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
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
2-(2-amino-5-methoxyphenyl)sulfanyl-N-(3-fluorophenyl)acetamide
CID 79517250
2-[1-(4-fluorophenyl)ethylsulfanyl]-N-(3-methoxyphenyl)acetamide
CID 47023736
N-(3-fluorophenyl)-2-[6-(3-methoxyphenyl)pyridazin-3-yl]sulfanylacetamide
CID 7502874
2-[7-(4-bromo-3-methylphenyl)-3,8-dioxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(3-fluorophenyl)acetamide
CID 73338696

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-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-(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) is N-(3-fluorophenyl)-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-(3-fluorophenyl)-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-(3-fluorophenyl)-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)Nc4cccc(F)c4)=NNC3C2=O)c1.
What is the InChIKey of N-(3-fluorophenyl)-2-[[7-(3-methoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide?
The InChIKey is JYIZJBUVWCKVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O3S/c1-29-16-7-3-6-15(11-16)25-8-9-26-18(19(25)28)23-24-20(26)30-12-17(27)22-14-5-2-4-13(21)10-14/h2-11,18,23H,12H2,1H3,(H,22,27).
What are the key properties of N-(3-fluorophenyl)-2-[[7-(3-methoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide?
N-(3-fluorophenyl)-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 427.46 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-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 75552183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).