2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]ethanone

C14H20N6OS — CID 70766089

IUPAC2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]ethanone
SMILESCCc1nc(SCC(=O)N2CCCC(c3ncc[nH]3)C2)n[nH]1
InChIInChI=1S/C14H20N6OS/c1-2-11-17-14(19-18-11)22-9-12(21)20-7-3-4-10(8-20)13-15-5-6-16-13/h5-6,10H,2-4,7-9H2,1H3,(H,15,16)(H,17,18,19)
InChIKeyBOCCRNISXLHTLI-UHFFFAOYSA-N
MW320.42 g/mol
LogP1.59
Rot. Bonds5

About 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]ethanone

2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]ethanone (PubChem CID 70766089) has the molecular formula C14H20N6OS and a molecular weight of 320.42 g/mol. Its IUPAC name is 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]ethanone
PubChem CID70766089
Molecular FormulaC14H20N6OS
Molecular Weight320.42 g/mol
Exact Mass320.14
IUPAC Name2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]ethanone
SMILESCCc1nc(SCC(=O)N2CCCC(c3ncc[nH]3)C2)n[nH]1
InChIInChI=1S/C14H20N6OS/c1-2-11-17-14(19-18-11)22-9-12(21)20-7-3-4-10(8-20)13-15-5-6-16-13/h5-6,10H,2-4,7-9H2,1H3,(H,15,16)(H,17,18,19)
InChIKeyBOCCRNISXLHTLI-UHFFFAOYSA-N
XLogP1.59
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]ethanone (CID 70766089) is 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]ethanone is CCc1nc(SCC(=O)N2CCCC(c3ncc[nH]3)C2)n[nH]1.
What is the InChIKey of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]ethanone?
The InChIKey is BOCCRNISXLHTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6OS/c1-2-11-17-14(19-18-11)22-9-12(21)20-7-3-4-10(8-20)13-15-5-6-16-13/h5-6,10H,2-4,7-9H2,1H3,(H,15,16)(H,17,18,19).
What are the key properties of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]ethanone?
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]ethanone has a molecular weight of 320.42 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 70766089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).