7-(4-fluorophenyl)-3-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one

C21H16FN5O2S — CID 75551802

IUPAC7-(4-fluorophenyl)-3-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESO=C(CSC1=NNC2C(=O)N(c3ccc(F)cc3)C=CN12)c1c[nH]c2ccccc12
InChIInChI=1S/C21H16FN5O2S/c22-13-5-7-14(8-6-13)26-9-10-27-19(20(26)29)24-25-21(27)30-12-18(28)16-11-23-17-4-2-1-3-15(16)17/h1-11,19,23-24H,12H2
InChIKeyYMJWKZIVVPHORS-UHFFFAOYSA-N
MW421.46 g/mol
LogP3.24
Rot. Bonds4

About 7-(4-fluorophenyl)-3-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one

7-(4-fluorophenyl)-3-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 75551802) has the molecular formula C21H16FN5O2S and a molecular weight of 421.46 g/mol. Its IUPAC name is 7-(4-fluorophenyl)-3-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

Compound Name7-(4-fluorophenyl)-3-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID75551802
Molecular FormulaC21H16FN5O2S
Molecular Weight421.46 g/mol
Exact Mass421.10
IUPAC Name7-(4-fluorophenyl)-3-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESO=C(CSC1=NNC2C(=O)N(c3ccc(F)cc3)C=CN12)c1c[nH]c2ccccc12
InChIInChI=1S/C21H16FN5O2S/c22-13-5-7-14(8-6-13)26-9-10-27-19(20(26)29)24-25-21(27)30-12-18(28)16-11-23-17-4-2-1-3-15(16)17/h1-11,19,23-24H,12H2
InChIKeyYMJWKZIVVPHORS-UHFFFAOYSA-N
XLogP3.24
TPSA80.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-fluorophenyl)-1-(1H-indol-3-yl)ethanone
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CID 913234
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone
CID 9403479
4-hydroxy-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
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2-fluoro-1-(1H-indol-3-yl)ethanone
CID 174847348
2-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone
CID 2394833
2-(2-fluorophenyl)-1-(1H-indol-3-yl)ethanone
CID 43339237
1-(1H-indol-3-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2547336
2-(4-fluoroanilino)-1-(1H-indol-3-yl)ethanone
CID 110655257
2-[2-(4-fluorophenyl)ethylamino]-1-(1H-indol-3-yl)ethanone
CID 110655218
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone
CID 17393627
5-[(3,4-dichlorophenyl)methylidene]-3-(2-fluorophenyl)-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanylimidazol-4-one
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Frequently Asked Questions

What is the IUPAC name of 7-(4-fluorophenyl)-3-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The IUPAC name of 7-(4-fluorophenyl)-3-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 75551802) is 7-(4-fluorophenyl)-3-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one.
What is the SMILES notation for 7-(4-fluorophenyl)-3-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The canonical SMILES for 7-(4-fluorophenyl)-3-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one is O=C(CSC1=NNC2C(=O)N(c3ccc(F)cc3)C=CN12)c1c[nH]c2ccccc12.
What is the InChIKey of 7-(4-fluorophenyl)-3-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is YMJWKZIVVPHORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5O2S/c22-13-5-7-14(8-6-13)26-9-10-27-19(20(26)29)24-25-21(27)30-12-18(28)16-11-23-17-4-2-1-3-15(16)17/h1-11,19,23-24H,12H2.
What are the key properties of 7-(4-fluorophenyl)-3-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
7-(4-fluorophenyl)-3-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 421.46 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorophenyl)-3-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 75551802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).