3-[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one

C17H28N4O3S — CID 51141402

IUPAC3-[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
SMILESCC1CC(C)CN(C(=O)C(C)Sc2n[nH]c(=O)n2CC2CCCO2)C1
InChIInChI=1S/C17H28N4O3S/c1-11-7-12(2)9-20(8-11)15(22)13(3)25-17-19-18-16(23)21(17)10-14-5-4-6-24-14/h11-14H,4-10H2,1-3H3,(H,18,23)
InChIKeyDBYIFWNYUHTJIN-UHFFFAOYSA-N
MW368.50 g/mol
LogP1.74
Rot. Bonds5

About 3-[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one

3-[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one (PubChem CID 51141402) has the molecular formula C17H28N4O3S and a molecular weight of 368.50 g/mol. Its IUPAC name is 3-[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
PubChem CID51141402
Molecular FormulaC17H28N4O3S
Molecular Weight368.50 g/mol
Exact Mass368.19
IUPAC Name3-[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
SMILESCC1CC(C)CN(C(=O)C(C)Sc2n[nH]c(=O)n2CC2CCCO2)C1
InChIInChI=1S/C17H28N4O3S/c1-11-7-12(2)9-20(8-11)15(22)13(3)25-17-19-18-16(23)21(17)10-14-5-4-6-24-14/h11-14H,4-10H2,1-3H3,(H,18,23)
InChIKeyDBYIFWNYUHTJIN-UHFFFAOYSA-N
XLogP1.74
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[[5-oxo-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 9376133
(2R)-N-ethyl-2-[[5-oxo-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 9376242
3-[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one
CID 55323186
7-chloro-2-[(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 98494413
2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 51141335
(2S)-2-[[5-oxo-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8935130
3-[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 7455760
N-(2,4-dibromophenyl)-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 154833936
3-[[(3S)-1-methylpiperidin-3-yl]methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one
CID 124817316
3-butylsulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 51216084
4-(oxolan-2-ylmethyl)-3-phenacylsulfanyl-1H-1,2,4-triazol-5-one
CID 51141541
methyl N-[2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
CID 9376162

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one (CID 51141402) is 3-[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one is CC1CC(C)CN(C(=O)C(C)Sc2n[nH]c(=O)n2CC2CCCO2)C1.
What is the InChIKey of 3-[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is DBYIFWNYUHTJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3S/c1-11-7-12(2)9-20(8-11)15(22)13(3)25-17-19-18-16(23)21(17)10-14-5-4-6-24-14/h11-14H,4-10H2,1-3H3,(H,18,23).
What are the key properties of 3-[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one?
3-[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 368.50 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 51141402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).