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

C16H28N4O2S — CID 3212512

IUPAC2-[[4-(2-methoxyethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
SMILESCCCc1nnc(SCC(=O)N2CCCC(C)C2)n1CCOC
InChIInChI=1S/C16H28N4O2S/c1-4-6-14-17-18-16(20(14)9-10-22-3)23-12-15(21)19-8-5-7-13(2)11-19/h13H,4-12H2,1-3H3
InChIKeyPLASLSIBHNVXOS-UHFFFAOYSA-N
MW340.49 g/mol
LogP2.23
Rot. Bonds8

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

2-[[4-(2-methoxyethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone (PubChem CID 3212512) has the molecular formula C16H28N4O2S and a molecular weight of 340.49 g/mol. Its IUPAC name is 2-[[4-(2-methoxyethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[4-(2-methoxyethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
PubChem CID3212512
Molecular FormulaC16H28N4O2S
Molecular Weight340.49 g/mol
Exact Mass340.19
IUPAC Name2-[[4-(2-methoxyethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
SMILESCCCc1nnc(SCC(=O)N2CCCC(C)C2)n1CCOC
InChIInChI=1S/C16H28N4O2S/c1-4-6-14-17-18-16(20(14)9-10-22-3)23-12-15(21)19-8-5-7-13(2)11-19/h13H,4-12H2,1-3H3
InChIKeyPLASLSIBHNVXOS-UHFFFAOYSA-N
XLogP2.23
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methoxyethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[[4-(2-methoxyethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone (CID 3212512) is 2-[[4-(2-methoxyethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[[4-(2-methoxyethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[[4-(2-methoxyethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone is CCCc1nnc(SCC(=O)N2CCCC(C)C2)n1CCOC.
What is the InChIKey of 2-[[4-(2-methoxyethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone?
The InChIKey is PLASLSIBHNVXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2S/c1-4-6-14-17-18-16(20(14)9-10-22-3)23-12-15(21)19-8-5-7-13(2)11-19/h13H,4-12H2,1-3H3.
What are the key properties of 2-[[4-(2-methoxyethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone?
2-[[4-(2-methoxyethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone has a molecular weight of 340.49 g/mol, XLogP of 2.23, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methoxyethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 3212512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).