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

C16H28N4O3S — CID 55323186

IUPAC3-[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one
SMILESCOCCCn1c(SC(C)C(=O)N2CC(C)CC(C)C2)n[nH]c1=O
InChIInChI=1S/C16H28N4O3S/c1-11-8-12(2)10-19(9-11)14(21)13(3)24-16-18-17-15(22)20(16)6-5-7-23-4/h11-13H,5-10H2,1-4H3,(H,17,22)
InChIKeyQKGMYSCKRQWAFR-UHFFFAOYSA-N
MW356.49 g/mol
LogP1.59
Rot. Bonds7

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

3-[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one (PubChem CID 55323186) has the molecular formula C16H28N4O3S and a molecular weight of 356.49 g/mol. Its IUPAC name is 3-[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one
PubChem CID55323186
Molecular FormulaC16H28N4O3S
Molecular Weight356.49 g/mol
Exact Mass356.19
IUPAC Name3-[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one
SMILESCOCCCn1c(SC(C)C(=O)N2CC(C)CC(C)C2)n[nH]c1=O
InChIInChI=1S/C16H28N4O3S/c1-11-8-12(2)10-19(9-11)14(21)13(3)24-16-18-17-15(22)20(16)6-5-7-23-4/h11-13H,5-10H2,1-4H3,(H,17,22)
InChIKeyQKGMYSCKRQWAFR-UHFFFAOYSA-N
XLogP1.59
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one (CID 55323186) is 3-[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-(3-methoxypropyl)-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-(3-methoxypropyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one is COCCCn1c(SC(C)C(=O)N2CC(C)CC(C)C2)n[nH]c1=O.
What is the InChIKey of 3-[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one?
The InChIKey is QKGMYSCKRQWAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O3S/c1-11-8-12(2)10-19(9-11)14(21)13(3)24-16-18-17-15(22)20(16)6-5-7-23-4/h11-13H,5-10H2,1-4H3,(H,17,22).
What are the key properties of 3-[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one?
3-[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one has a molecular weight of 356.49 g/mol, XLogP of 1.59, 7 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-(3-methoxypropyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 55323186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).