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

C16H28N4O2S — CID 3212503

IUPAC2-[[4-(3-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
SMILESCCCc1nnc(SCC(=O)N2CCCCC2)n1CCCOC
InChIInChI=1S/C16H28N4O2S/c1-3-8-14-17-18-16(20(14)11-7-12-22-2)23-13-15(21)19-9-5-4-6-10-19/h3-13H2,1-2H3
InChIKeyOOAOQUJCGQQXGT-UHFFFAOYSA-N
MW340.49 g/mol
LogP2.37
Rot. Bonds9

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

2-[[4-(3-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone (PubChem CID 3212503) has the molecular formula C16H28N4O2S and a molecular weight of 340.49 g/mol. Its IUPAC name is 2-[[4-(3-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[[4-(3-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
PubChem CID3212503
Molecular FormulaC16H28N4O2S
Molecular Weight340.49 g/mol
Exact Mass340.19
IUPAC Name2-[[4-(3-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
SMILESCCCc1nnc(SCC(=O)N2CCCCC2)n1CCCOC
InChIInChI=1S/C16H28N4O2S/c1-3-8-14-17-18-16(20(14)11-7-12-22-2)23-13-15(21)19-9-5-4-6-10-19/h3-13H2,1-2H3
InChIKeyOOAOQUJCGQQXGT-UHFFFAOYSA-N
XLogP2.37
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 52.37
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-piperidin-1-ylethanone?
The IUPAC name of 2-[[4-(3-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone (CID 3212503) is 2-[[4-(3-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[[4-(3-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[[4-(3-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone is CCCc1nnc(SCC(=O)N2CCCCC2)n1CCCOC.
What is the InChIKey of 2-[[4-(3-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
The InChIKey is OOAOQUJCGQQXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2S/c1-3-8-14-17-18-16(20(14)11-7-12-22-2)23-13-15(21)19-9-5-4-6-10-19/h3-13H2,1-2H3.
What are the key properties of 2-[[4-(3-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
2-[[4-(3-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone has a molecular weight of 340.49 g/mol, XLogP of 2.37, 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-piperidin-1-ylethanone is sourced from PubChem (CID 3212503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).