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

C25H25N5O2S — CID 135732006

IUPAC3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESO=C(CSc1nnc2[nH]c(=O)cc(-c3ccccc3)n12)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C25H25N5O2S/c31-22-16-21(20-9-5-2-6-10-20)30-24(26-22)27-28-25(30)33-17-23(32)29-13-11-19(12-14-29)15-18-7-3-1-4-8-18/h1-10,16,19H,11-15,17H2,(H,26,27,31)
InChIKeyRNDSTDAXKRSOMK-UHFFFAOYSA-N
MW459.58 g/mol
LogP3.66
Rot. Bonds6

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

3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (PubChem CID 135732006) has the molecular formula C25H25N5O2S and a molecular weight of 459.58 g/mol. Its IUPAC name is 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
PubChem CID135732006
Molecular FormulaC25H25N5O2S
Molecular Weight459.58 g/mol
Exact Mass459.17
IUPAC Name3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESO=C(CSc1nnc2[nH]c(=O)cc(-c3ccccc3)n12)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C25H25N5O2S/c31-22-16-21(20-9-5-2-6-10-20)30-24(26-22)27-28-25(30)33-17-23(32)29-13-11-19(12-14-29)15-18-7-3-1-4-8-18/h1-10,16,19H,11-15,17H2,(H,26,27,31)
InChIKeyRNDSTDAXKRSOMK-UHFFFAOYSA-N
XLogP3.66
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 53.66
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-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 135732004
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
1-(4-benzylpiperidin-1-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 42741766
6-[[5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 4252314
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-chlorophenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 135986186
1-(4-benzylpiperidin-1-yl)-2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42742469
1-(4-benzylpiperidin-1-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4566190
1-(4-benzylpiperidin-1-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 55308953
1-(4-benzylpiperidin-1-yl)-2-[3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylethanone
CID 23965134
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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The IUPAC name of 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (CID 135732006) is 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.
What is the SMILES notation for 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The canonical SMILES for 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is O=C(CSc1nnc2[nH]c(=O)cc(-c3ccccc3)n12)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The InChIKey is RNDSTDAXKRSOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2S/c31-22-16-21(20-9-5-2-6-10-20)30-24(26-22)27-28-25(30)33-17-23(32)29-13-11-19(12-14-29)15-18-7-3-1-4-8-18/h1-10,16,19H,11-15,17H2,(H,26,27,31).
What are the key properties of 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one has a molecular weight of 459.58 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is sourced from PubChem (CID 135732006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).