2-[[4-(3-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone

C17H30N4O2S — CID 648533

IUPAC2-[[4-(3-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
SMILESCCCc1nnc(SCC(=O)N2CCCC(C)C2)n1CCCOC
InChIInChI=1S/C17H30N4O2S/c1-4-7-15-18-19-17(21(15)10-6-11-23-3)24-13-16(22)20-9-5-8-14(2)12-20/h14H,4-13H2,1-3H3
InChIKeyUOPYJDVPOWTJJF-UHFFFAOYSA-N
MW354.52 g/mol
LogP2.62
Rot. Bonds9

About 2-[[4-(3-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone

2-[[4-(3-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone (PubChem CID 648533) has the molecular formula C17H30N4O2S and a molecular weight of 354.52 g/mol. Its IUPAC name is 2-[[4-(3-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[4-(3-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
PubChem CID648533
Molecular FormulaC17H30N4O2S
Molecular Weight354.52 g/mol
Exact Mass354.21
IUPAC Name2-[[4-(3-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
SMILESCCCc1nnc(SCC(=O)N2CCCC(C)C2)n1CCCOC
InChIInChI=1S/C17H30N4O2S/c1-4-7-15-18-19-17(21(15)10-6-11-23-3)24-13-16(22)20-9-5-8-14(2)12-20/h14H,4-13H2,1-3H3
InChIKeyUOPYJDVPOWTJJF-UHFFFAOYSA-N
XLogP2.62
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 52.62
H-Bond Donors ≤ 50
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 2-[[4-(3-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[[4-(3-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone (CID 648533) is 2-[[4-(3-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[[4-(3-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[[4-(3-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone is CCCc1nnc(SCC(=O)N2CCCC(C)C2)n1CCCOC.
What is the InChIKey of 2-[[4-(3-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone?
The InChIKey is UOPYJDVPOWTJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O2S/c1-4-7-15-18-19-17(21(15)10-6-11-23-3)24-13-16(22)20-9-5-8-14(2)12-20/h14H,4-13H2,1-3H3.
What are the key properties of 2-[[4-(3-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone?
2-[[4-(3-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone has a molecular weight of 354.52 g/mol, XLogP of 2.62, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 648533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).