1-(2,3-dihydroindol-1-yl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone

C20H15FN6OS — CID 7118926

IUPAC1-(2,3-dihydroindol-1-yl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone
SMILESO=C(CSc1ncnc2c1nnn2-c1ccc(F)cc1)N1CCc2ccccc21
InChIInChI=1S/C20H15FN6OS/c21-14-5-7-15(8-6-14)27-19-18(24-25-27)20(23-12-22-19)29-11-17(28)26-10-9-13-3-1-2-4-16(13)26/h1-8,12H,9-11H2
InChIKeyHLMVKNHMEGHXER-UHFFFAOYSA-N
MW406.45 g/mol
LogP3.03
Rot. Bonds4

About 1-(2,3-dihydroindol-1-yl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone

1-(2,3-dihydroindol-1-yl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone (PubChem CID 7118926) has the molecular formula C20H15FN6OS and a molecular weight of 406.45 g/mol. Its IUPAC name is 1-(2,3-dihydroindol-1-yl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(2,3-dihydroindol-1-yl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone
PubChem CID7118926
Molecular FormulaC20H15FN6OS
Molecular Weight406.45 g/mol
Exact Mass406.10
IUPAC Name1-(2,3-dihydroindol-1-yl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone
SMILESO=C(CSc1ncnc2c1nnn2-c1ccc(F)cc1)N1CCc2ccccc21
InChIInChI=1S/C20H15FN6OS/c21-14-5-7-15(8-6-14)27-19-18(24-25-27)20(23-12-22-19)29-11-17(28)26-10-9-13-3-1-2-4-16(13)26/h1-8,12H,9-11H2
InChIKeyHLMVKNHMEGHXER-UHFFFAOYSA-N
XLogP3.03
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3,4-dihydro-2H-quinolin-1-yl)-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylethanone
CID 18554461
2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-phenylethanone
CID 7118966
2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 18554514
1-(2,3-dihydroindol-1-yl)-2-[[7-(4-fluorophenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]ethanone
CID 18569901
N-(4-acetamidophenyl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 18554522
2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetonitrile
CID 7163443
3-(4-fluorophenyl)-7-[(3-fluorophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine
CID 7118950
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]ethanone
CID 1150059
N-(2,5-dimethylphenyl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 7118932
2-(3-aminopyrazin-2-yl)sulfanyl-1-(2,3-dihydroindol-1-yl)ethanone
CID 106678772
1-(2,3-dihydroindol-1-yl)-2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanylethanone
CID 20888140
N-(3,4-dimethoxyphenyl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 18554513

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone?
The IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone (CID 7118926) is 1-(2,3-dihydroindol-1-yl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone.
What is the SMILES notation for 1-(2,3-dihydroindol-1-yl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone?
The canonical SMILES for 1-(2,3-dihydroindol-1-yl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone is O=C(CSc1ncnc2c1nnn2-c1ccc(F)cc1)N1CCc2ccccc21.
What is the InChIKey of 1-(2,3-dihydroindol-1-yl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone?
The InChIKey is HLMVKNHMEGHXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN6OS/c21-14-5-7-15(8-6-14)27-19-18(24-25-27)20(23-12-22-19)29-11-17(28)26-10-9-13-3-1-2-4-16(13)26/h1-8,12H,9-11H2.
What are the key properties of 1-(2,3-dihydroindol-1-yl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone?
1-(2,3-dihydroindol-1-yl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone has a molecular weight of 406.45 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroindol-1-yl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone is sourced from PubChem (CID 7118926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).