2-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione

C11H21N4S+ — CID 2374771

IUPAC2-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
SMILESCC[C@H]1CCCC[NH+]1Cn1ncn(C)c1=S
InChIInChI=1S/C11H20N4S/c1-3-10-6-4-5-7-14(10)9-15-11(16)13(2)8-12-15/h8,10H,3-7,9H2,1-2H3/p+1/t10-/m0/s1
InChIKeyJCNYQOWOBBKXFK-JTQLQIEISA-O
MW241.38 g/mol
LogP0.76
Rot. Bonds3

About 2-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione

2-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione (PubChem CID 2374771) has the molecular formula C11H21N4S+ and a molecular weight of 241.38 g/mol. Its IUPAC name is 2-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
PubChem CID2374771
Molecular FormulaC11H21N4S+
Molecular Weight241.38 g/mol
Exact Mass241.15
IUPAC Name2-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
SMILESCC[C@H]1CCCC[NH+]1Cn1ncn(C)c1=S
InChIInChI=1S/C11H20N4S/c1-3-10-6-4-5-7-14(10)9-15-11(16)13(2)8-12-15/h8,10H,3-7,9H2,1-2H3/p+1/t10-/m0/s1
InChIKeyJCNYQOWOBBKXFK-JTQLQIEISA-O
XLogP0.76
TPSA27.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione (CID 2374771) is 2-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione is CC[C@H]1CCCC[NH+]1Cn1ncn(C)c1=S.
What is the InChIKey of 2-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione?
The InChIKey is JCNYQOWOBBKXFK-JTQLQIEISA-O. The full InChI is InChI=1S/C11H20N4S/c1-3-10-6-4-5-7-14(10)9-15-11(16)13(2)8-12-15/h8,10H,3-7,9H2,1-2H3/p+1/t10-/m0/s1.
What are the key properties of 2-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione?
2-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione has a molecular weight of 241.38 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 2374771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).