1-piperidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

C9H14N4OS — CID 566413

IUPAC1-piperidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESO=C(CSc1ncn[nH]1)N1CCCCC1
InChIInChI=1S/C9H14N4OS/c14-8(13-4-2-1-3-5-13)6-15-9-10-7-11-12-9/h7H,1-6H2,(H,10,11,12)
InChIKeyLPBCOZXDWNYSSP-UHFFFAOYSA-N
MW226.30 g/mol
LogP0.91
Rot. Bonds3

About 1-piperidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

1-piperidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (PubChem CID 566413) has the molecular formula C9H14N4OS and a molecular weight of 226.30 g/mol. Its IUPAC name is 1-piperidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-piperidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
PubChem CID566413
Molecular FormulaC9H14N4OS
Molecular Weight226.30 g/mol
Exact Mass226.09
IUPAC Name1-piperidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESO=C(CSc1ncn[nH]1)N1CCCCC1
InChIInChI=1S/C9H14N4OS/c14-8(13-4-2-1-3-5-13)6-15-9-10-7-11-12-9/h7H,1-6H2,(H,10,11,12)
InChIKeyLPBCOZXDWNYSSP-UHFFFAOYSA-N
XLogP0.91
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-piperidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The IUPAC name of 1-piperidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (CID 566413) is 1-piperidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.
What is the SMILES notation for 1-piperidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The canonical SMILES for 1-piperidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is O=C(CSc1ncn[nH]1)N1CCCCC1.
What is the InChIKey of 1-piperidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The InChIKey is LPBCOZXDWNYSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4OS/c14-8(13-4-2-1-3-5-13)6-15-9-10-7-11-12-9/h7H,1-6H2,(H,10,11,12).
What are the key properties of 1-piperidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
1-piperidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone has a molecular weight of 226.30 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is sourced from PubChem (CID 566413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).