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

C13H16N4OS2 — CID 4266104

IUPAC1-piperidin-1-yl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1n[nH]c(-c2cccs2)n1)N1CCCCC1
InChIInChI=1S/C13H16N4OS2/c18-11(17-6-2-1-3-7-17)9-20-13-14-12(15-16-13)10-5-4-8-19-10/h4-5,8H,1-3,6-7,9H2,(H,14,15,16)
InChIKeyHYXMMHYGZPEHSW-UHFFFAOYSA-N
MW308.43 g/mol
LogP2.64
Rot. Bonds4

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

1-piperidin-1-yl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 4266104) has the molecular formula C13H16N4OS2 and a molecular weight of 308.43 g/mol. Its IUPAC name is 1-piperidin-1-yl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-piperidin-1-yl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID4266104
Molecular FormulaC13H16N4OS2
Molecular Weight308.43 g/mol
Exact Mass308.08
IUPAC Name1-piperidin-1-yl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1n[nH]c(-c2cccs2)n1)N1CCCCC1
InChIInChI=1S/C13H16N4OS2/c18-11(17-6-2-1-3-7-17)9-20-13-14-12(15-16-13)10-5-4-8-19-10/h4-5,8H,1-3,6-7,9H2,(H,14,15,16)
InChIKeyHYXMMHYGZPEHSW-UHFFFAOYSA-N
XLogP2.64
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-piperidin-1-yl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-piperidin-1-yl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 4266104) is 1-piperidin-1-yl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-piperidin-1-yl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-piperidin-1-yl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is O=C(CSc1n[nH]c(-c2cccs2)n1)N1CCCCC1.
What is the InChIKey of 1-piperidin-1-yl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is HYXMMHYGZPEHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS2/c18-11(17-6-2-1-3-7-17)9-20-13-14-12(15-16-13)10-5-4-8-19-10/h4-5,8H,1-3,6-7,9H2,(H,14,15,16).
What are the key properties of 1-piperidin-1-yl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-piperidin-1-yl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 308.43 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperidin-1-yl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 4266104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).