3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5,6-dimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

C17H17N5O2S — CID 135732111

IUPAC3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5,6-dimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCc1c(C)n2c(SCC(=O)N3CCc4ccccc43)nnc2[nH]c1=O
InChIInChI=1S/C17H17N5O2S/c1-10-11(2)22-16(18-15(10)24)19-20-17(22)25-9-14(23)21-8-7-12-5-3-4-6-13(12)21/h3-6H,7-9H2,1-2H3,(H,18,19,24)
InChIKeyDJJWPSDDOALSEN-UHFFFAOYSA-N
MW355.42 g/mol
LogP1.72
Rot. Bonds3

About 3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5,6-dimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5,6-dimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (PubChem CID 135732111) 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-5,6-dimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5,6-dimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
PubChem CID135732111
Molecular FormulaC17H17N5O2S
Molecular Weight355.42 g/mol
Exact Mass355.11
IUPAC Name3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5,6-dimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCc1c(C)n2c(SCC(=O)N3CCc4ccccc43)nnc2[nH]c1=O
InChIInChI=1S/C17H17N5O2S/c1-10-11(2)22-16(18-15(10)24)19-20-17(22)25-9-14(23)21-8-7-12-5-3-4-6-13(12)21/h3-6H,7-9H2,1-2H3,(H,18,19,24)
InChIKeyDJJWPSDDOALSEN-UHFFFAOYSA-N
XLogP1.72
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 ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(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
1-(2,3-dihydroindol-1-yl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7257775
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 16516737
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 2489380
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 51237135
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-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 4819036
1-(2,3-dihydroindol-1-yl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2521483
2-[(5-amino-8-benzyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 1434204
1-(2,3-dihydroindol-1-yl)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylethanone
CID 7855887
1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1071754

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5,6-dimethyl-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-5,6-dimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (CID 135732111) is 3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5,6-dimethyl-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-5,6-dimethyl-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-5,6-dimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is Cc1c(C)n2c(SCC(=O)N3CCc4ccccc43)nnc2[nH]c1=O.
What is the InChIKey of 3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5,6-dimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The InChIKey is DJJWPSDDOALSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2S/c1-10-11(2)22-16(18-15(10)24)19-20-17(22)25-9-14(23)21-8-7-12-5-3-4-6-13(12)21/h3-6H,7-9H2,1-2H3,(H,18,19,24).
What are the key properties of 3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5,6-dimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5,6-dimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one has a molecular weight of 355.42 g/mol, XLogP of 1.72, 3 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-5,6-dimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is sourced from PubChem (CID 135732111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).