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

C17H17N5O2S — CID 135954253

IUPAC3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCc1cc(=O)[nH]c2nnc(SCC(=O)N3CCCc4ccccc43)n12
InChIInChI=1S/C17H17N5O2S/c1-11-9-14(23)18-16-19-20-17(22(11)16)25-10-15(24)21-8-4-6-12-5-2-3-7-13(12)21/h2-3,5,7,9H,4,6,8,10H2,1H3,(H,18,19,23)
InChIKeyRUEVKCBLTOGMAD-UHFFFAOYSA-N
MW355.42 g/mol
LogP1.80
Rot. Bonds3

About 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

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 (PubChem CID 135954253) has the molecular formula C17H17N5O2S and a molecular weight of 355.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
PubChem CID135954253
Molecular FormulaC17H17N5O2S
Molecular Weight355.42 g/mol
Exact Mass355.11
IUPAC Name3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCc1cc(=O)[nH]c2nnc(SCC(=O)N3CCCc4ccccc43)n12
InChIInChI=1S/C17H17N5O2S/c1-11-9-14(23)18-16-19-20-17(22(11)16)25-10-15(24)21-8-4-6-12-5-2-3-7-13(12)21/h2-3,5,7,9H,4,6,8,10H2,1H3,(H,18,19,23)
InChIKeyRUEVKCBLTOGMAD-UHFFFAOYSA-N
XLogP1.80
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
4-amino-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 135431927
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 40583383
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 1179059
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-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 649447
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 647651
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(2,5-dimethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16512976
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(7-methyl-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaen-3-yl)sulfanyl]ethanone
CID 3190044
2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 1169663
3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 136890971

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(=O)[nH]c2nnc(SCC(=O)N3CCCc4ccccc43)n12.
What is the InChIKey of 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?
The InChIKey is RUEVKCBLTOGMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2S/c1-11-9-14(23)18-16-19-20-17(22(11)16)25-10-15(24)21-8-4-6-12-5-2-3-7-13(12)21/h2-3,5,7,9H,4,6,8,10H2,1H3,(H,18,19,23).
What are the key properties of 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?
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 has a molecular weight of 355.42 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135954253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).