4-benzyl-3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one

C17H22N4O2S — CID 40791850

IUPAC4-benzyl-3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESC[C@H]1CCCN(C(=O)CSc2n[nH]c(=O)n2Cc2ccccc2)C1
InChIInChI=1S/C17H22N4O2S/c1-13-6-5-9-20(10-13)15(22)12-24-17-19-18-16(23)21(17)11-14-7-3-2-4-8-14/h2-4,7-8,13H,5-6,9-12H2,1H3,(H,18,23)/t13-/m0/s1
InChIKeyPDDPAHONWIKOMA-ZDUSSCGKSA-N
MW346.46 g/mol
LogP1.97
Rot. Bonds5

About 4-benzyl-3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one

4-benzyl-3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 40791850) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 4-benzyl-3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-benzyl-3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID40791850
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name4-benzyl-3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESC[C@H]1CCCN(C(=O)CSc2n[nH]c(=O)n2Cc2ccccc2)C1
InChIInChI=1S/C17H22N4O2S/c1-13-6-5-9-20(10-13)15(22)12-24-17-19-18-16(23)21(17)11-14-7-3-2-4-8-14/h2-4,7-8,13H,5-6,9-12H2,1H3,(H,18,23)/t13-/m0/s1
InChIKeyPDDPAHONWIKOMA-ZDUSSCGKSA-N
XLogP1.97
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-benzyl-3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 4793848
3-[2-[(2S)-2-ethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
CID 52509279
4-benzyl-3-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 24570986
2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 17465036
3-methyl-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 7421358
1-[(3S)-3-methylpiperidin-1-yl]-2-phenylethanone
CID 668860
2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
CID 9360878
2-(1-methylbenzimidazol-2-yl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone
CID 17413749
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 7841263
4-methyl-3-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 47134765
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 7442837
(2S)-2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylpropanamide
CID 8933148

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-benzyl-3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one (CID 40791850) is 4-benzyl-3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-benzyl-3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-benzyl-3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one is C[C@H]1CCCN(C(=O)CSc2n[nH]c(=O)n2Cc2ccccc2)C1.
What is the InChIKey of 4-benzyl-3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is PDDPAHONWIKOMA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-13-6-5-9-20(10-13)15(22)12-24-17-19-18-16(23)21(17)11-14-7-3-2-4-8-14/h2-4,7-8,13H,5-6,9-12H2,1H3,(H,18,23)/t13-/m0/s1.
What are the key properties of 4-benzyl-3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one?
4-benzyl-3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 346.46 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 40791850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).