3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5-ethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

C17H17N5O2S — CID 135938311

IUPAC3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5-ethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCCc1cc(=O)[nH]c2nnc(SCC(=O)N3CCc4ccccc43)n12
InChIInChI=1S/C17H17N5O2S/c1-2-12-9-14(23)18-16-19-20-17(22(12)16)25-10-15(24)21-8-7-11-5-3-4-6-13(11)21/h3-6,9H,2,7-8,10H2,1H3,(H,18,19,23)
InChIKeyPHQKKYXREUJQPL-UHFFFAOYSA-N
MW355.42 g/mol
LogP1.66
Rot. Bonds4

About 3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5-ethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5-ethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (PubChem CID 135938311) has the molecular formula C17H17N5O2S and a molecular weight of 355.42 g/mol. Its IUPAC name is 3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5-ethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5-ethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
PubChem CID135938311
Molecular FormulaC17H17N5O2S
Molecular Weight355.42 g/mol
Exact Mass355.11
IUPAC Name3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5-ethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCCc1cc(=O)[nH]c2nnc(SCC(=O)N3CCc4ccccc43)n12
InChIInChI=1S/C17H17N5O2S/c1-2-12-9-14(23)18-16-19-20-17(22(12)16)25-10-15(24)21-8-7-11-5-3-4-6-13(11)21/h3-6,9H,2,7-8,10H2,1H3,(H,18,19,23)
InChIKeyPHQKKYXREUJQPL-UHFFFAOYSA-N
XLogP1.66
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 135954253
3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5,6-dimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 135732111
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 16516737
1-(2,3-dihydroindol-1-yl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7257775
2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 715290
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
2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 136636996
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 649447
2-(2-chlorophenyl)sulfanyl-1-(2,3-dihydroindol-1-yl)ethanone
CID 2382799
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2417320
1-(2,3-dihydroindol-1-yl)-2-[[4-ethyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 6500629
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-6-ethyl-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 35476750

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5-ethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The IUPAC name of 3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5-ethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (CID 135938311) is 3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5-ethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.
What is the SMILES notation for 3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5-ethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The canonical SMILES for 3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5-ethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is CCc1cc(=O)[nH]c2nnc(SCC(=O)N3CCc4ccccc43)n12.
What is the InChIKey of 3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5-ethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The InChIKey is PHQKKYXREUJQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2S/c1-2-12-9-14(23)18-16-19-20-17(22(12)16)25-10-15(24)21-8-7-11-5-3-4-6-13(11)21/h3-6,9H,2,7-8,10H2,1H3,(H,18,19,23).
What are the key properties of 3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5-ethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5-ethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one has a molecular weight of 355.42 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5-ethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is sourced from PubChem (CID 135938311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).