3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

C17H17N5O2S — CID 135732004

IUPAC3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESO=C(CSc1nnc2[nH]c(=O)cc(-c3ccccc3)n12)N1CCCC1
InChIInChI=1S/C17H17N5O2S/c23-14-10-13(12-6-2-1-3-7-12)22-16(18-14)19-20-17(22)25-11-15(24)21-8-4-5-9-21/h1-3,6-7,10H,4-5,8-9,11H2,(H,18,19,23)
InChIKeyNTSJVDUOOILUAE-UHFFFAOYSA-N
MW355.42 g/mol
LogP1.80
Rot. Bonds4

About 3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (PubChem CID 135732004) has the molecular formula C17H17N5O2S and a molecular weight of 355.42 g/mol. Its IUPAC name is 3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
PubChem CID135732004
Molecular FormulaC17H17N5O2S
Molecular Weight355.42 g/mol
Exact Mass355.11
IUPAC Name3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESO=C(CSc1nnc2[nH]c(=O)cc(-c3ccccc3)n12)N1CCCC1
InChIInChI=1S/C17H17N5O2S/c23-14-10-13(12-6-2-1-3-7-12)22-16(18-14)19-20-17(22)25-11-15(24)21-8-4-5-9-21/h1-3,6-7,10H,4-5,8-9,11H2,(H,18,19,23)
InChIKeyNTSJVDUOOILUAE-UHFFFAOYSA-N
XLogP1.80
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 ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 135816938
3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 135732006
3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 135882545
N-(4-chlorophenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 135986186
5-ethyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 135938309
N-(4-bromophenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 135870187
N-(5-methyl-1,2-oxazol-3-yl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 135954304
3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 135986180
6-[[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 4620191
1-(azepan-1-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2706954
1-(azepan-1-yl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1290939
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

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The IUPAC name of 3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (CID 135732004) is 3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.
What is the SMILES notation for 3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The canonical SMILES for 3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is O=C(CSc1nnc2[nH]c(=O)cc(-c3ccccc3)n12)N1CCCC1.
What is the InChIKey of 3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The InChIKey is NTSJVDUOOILUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2S/c23-14-10-13(12-6-2-1-3-7-12)22-16(18-14)19-20-17(22)25-11-15(24)21-8-4-5-9-21/h1-3,6-7,10H,4-5,8-9,11H2,(H,18,19,23).
What are the key properties of 3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one has a molecular weight of 355.42 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is sourced from PubChem (CID 135732004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).