2-[[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione

C11H21N4S+ — CID 2392424

IUPAC2-[[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
SMILESC[C@@H]1CCC[C@H](C)[NH+]1Cn1ncn(C)c1=S
InChIInChI=1S/C11H20N4S/c1-9-5-4-6-10(2)14(9)8-15-11(16)13(3)7-12-15/h7,9-10H,4-6,8H2,1-3H3/p+1/t9-,10+
InChIKeyTXDUKDIGBMQASO-AOOOYVTPSA-O
MW241.38 g/mol
LogP0.75
Rot. Bonds2

About 2-[[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione

2-[[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione (PubChem CID 2392424) has the molecular formula C11H21N4S+ and a molecular weight of 241.38 g/mol. Its IUPAC name is 2-[[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
PubChem CID2392424
Molecular FormulaC11H21N4S+
Molecular Weight241.38 g/mol
Exact Mass241.15
IUPAC Name2-[[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
SMILESC[C@@H]1CCC[C@H](C)[NH+]1Cn1ncn(C)c1=S
InChIInChI=1S/C11H20N4S/c1-9-5-4-6-10(2)14(9)8-15-11(16)13(3)7-12-15/h7,9-10H,4-6,8H2,1-3H3/p+1/t9-,10+
InChIKeyTXDUKDIGBMQASO-AOOOYVTPSA-O
XLogP0.75
TPSA27.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 50.75
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,6R)-2,6-dimethylpiperidin-1-ium-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione (CID 2392424) is 2-[[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione is C[C@@H]1CCC[C@H](C)[NH+]1Cn1ncn(C)c1=S.
What is the InChIKey of 2-[[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione?
The InChIKey is TXDUKDIGBMQASO-AOOOYVTPSA-O. The full InChI is InChI=1S/C11H20N4S/c1-9-5-4-6-10(2)14(9)8-15-11(16)13(3)7-12-15/h7,9-10H,4-6,8H2,1-3H3/p+1/t9-,10+.
What are the key properties of 2-[[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione?
2-[[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione has a molecular weight of 241.38 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 2392424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).