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

C10H19N4S+ — CID 2375045

IUPAC4-methyl-2-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione
SMILESC[C@H]1CCCC[NH+]1Cn1ncn(C)c1=S
InChIInChI=1S/C10H18N4S/c1-9-5-3-4-6-13(9)8-14-10(15)12(2)7-11-14/h7,9H,3-6,8H2,1-2H3/p+1/t9-/m0/s1
InChIKeyKWEMADHZBVHJSW-VIFPVBQESA-O
MW227.36 g/mol
LogP0.37
Rot. Bonds2

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

4-methyl-2-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione (PubChem CID 2375045) has the molecular formula C10H19N4S+ and a molecular weight of 227.36 g/mol. Its IUPAC name is 4-methyl-2-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-methyl-2-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione
PubChem CID2375045
Molecular FormulaC10H19N4S+
Molecular Weight227.36 g/mol
Exact Mass227.13
IUPAC Name4-methyl-2-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione
SMILESC[C@H]1CCCC[NH+]1Cn1ncn(C)c1=S
InChIInChI=1S/C10H18N4S/c1-9-5-3-4-6-13(9)8-14-10(15)12(2)7-11-14/h7,9H,3-6,8H2,1-2H3/p+1/t9-/m0/s1
InChIKeyKWEMADHZBVHJSW-VIFPVBQESA-O
XLogP0.37
TPSA27.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.36
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-methyl-2-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione with MolForge

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Related Compounds

2-[(2,6-Dimethylpiperidin-1-yl)methyl]-4-methyl-1,2,4-triazole-3-thione
CID 4041756
4-Methyl-2-[(2-methylpiperidin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 4373092
2-[(2-Ethylpiperidin-1-yl)methyl]-4-methyl-1,2,4-triazole-3-thione
CID 4388522
4-(4-methyl-3H-1,2,4-triazol-2-yl)piperidine
CID 162354679
4-Methyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione
CID 2374600
Cyclohexyl-ethyl-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium
CID 2374641
2-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 2374771
2-[[(2S)-2-ethylpiperidin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 2374772
2-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 2374774
2-[[(2R)-2-ethylpiperidin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 2374775
2-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 2374985
2-[[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 2374988

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 4-methyl-2-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione (CID 2375045) is 4-methyl-2-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-methyl-2-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 4-methyl-2-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione is C[C@H]1CCCC[NH+]1Cn1ncn(C)c1=S.
What is the InChIKey of 4-methyl-2-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione?
The InChIKey is KWEMADHZBVHJSW-VIFPVBQESA-O. The full InChI is InChI=1S/C10H18N4S/c1-9-5-3-4-6-13(9)8-14-10(15)12(2)7-11-14/h7,9H,3-6,8H2,1-2H3/p+1/t9-/m0/s1.
What are the key properties of 4-methyl-2-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione?
4-methyl-2-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione has a molecular weight of 227.36 g/mol, XLogP of 0.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 2375045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).