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

C21H16FN5O3S — CID 50804625

IUPACN-(4-acetylphenyl)-2-[[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
SMILESCC(=O)c1ccc(NC(=O)CSc2nnc3c(=O)n(-c4cccc(F)c4)ccn23)cc1
InChIInChI=1S/C21H16FN5O3S/c1-13(28)14-5-7-16(8-6-14)23-18(29)12-31-21-25-24-19-20(30)26(9-10-27(19)21)17-4-2-3-15(22)11-17/h2-11H,12H2,1H3,(H,23,29)
InChIKeyDFDGEKCGEGVGCT-UHFFFAOYSA-N
MW437.46 g/mol
LogP2.95
Rot. Bonds6

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

N-(4-acetylphenyl)-2-[[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide (PubChem CID 50804625) has the molecular formula C21H16FN5O3S and a molecular weight of 437.46 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-[[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-2-[[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
PubChem CID50804625
Molecular FormulaC21H16FN5O3S
Molecular Weight437.46 g/mol
Exact Mass437.10
IUPAC NameN-(4-acetylphenyl)-2-[[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
SMILESCC(=O)c1ccc(NC(=O)CSc2nnc3c(=O)n(-c4cccc(F)c4)ccn23)cc1
InChIInChI=1S/C21H16FN5O3S/c1-13(28)14-5-7-16(8-6-14)23-18(29)12-31-21-25-24-19-20(30)26(9-10-27(19)21)17-4-2-3-15(22)11-17/h2-11H,12H2,1H3,(H,23,29)
InChIKeyDFDGEKCGEGVGCT-UHFFFAOYSA-N
XLogP2.95
TPSA98.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
CID 50804624
7-(3-fluorophenyl)-3-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 163355218
N-(4-ethylphenyl)-2-[[7-(3-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
CID 50806257
3-ethylsulfanyl-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 163355191
3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50804774
7-(3-fluorophenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50804748
2-[[7-(3-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 50806454
3-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50804854
3-(cyclopropylmethylsulfanyl)-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 155976972
7-(3-fluorophenyl)-3-prop-2-ynylsulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 163355243
(3S)-N-(4-chlorophenyl)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide
CID 94079577
N-(3,5-dimethylphenyl)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]butanamide
CID 46346128

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-[[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-acetylphenyl)-2-[[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide (CID 50804625) is N-(4-acetylphenyl)-2-[[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-acetylphenyl)-2-[[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-acetylphenyl)-2-[[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide is CC(=O)c1ccc(NC(=O)CSc2nnc3c(=O)n(-c4cccc(F)c4)ccn23)cc1.
What is the InChIKey of N-(4-acetylphenyl)-2-[[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide?
The InChIKey is DFDGEKCGEGVGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5O3S/c1-13(28)14-5-7-16(8-6-14)23-18(29)12-31-21-25-24-19-20(30)26(9-10-27(19)21)17-4-2-3-15(22)11-17/h2-11H,12H2,1H3,(H,23,29).
What are the key properties of N-(4-acetylphenyl)-2-[[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide?
N-(4-acetylphenyl)-2-[[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide has a molecular weight of 437.46 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-2-[[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 50804625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).