4-methyl-3-(2-methylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione

C9H16N4S — CID 16768048

IUPAC4-methyl-3-(2-methylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione
SMILESCC1CCCCN1c1n[nH]c(=S)n1C
InChIInChI=1S/C9H16N4S/c1-7-5-3-4-6-13(7)8-10-11-9(14)12(8)2/h7H,3-6H2,1-2H3,(H,11,14)
InChIKeyLZQDUXKJPQWCPG-UHFFFAOYSA-N
MW212.32 g/mol
LogP1.86
Rot. Bonds1

About 4-methyl-3-(2-methylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione

4-methyl-3-(2-methylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 16768048) has the molecular formula C9H16N4S and a molecular weight of 212.32 g/mol. Its IUPAC name is 4-methyl-3-(2-methylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-methyl-3-(2-methylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione
PubChem CID16768048
Molecular FormulaC9H16N4S
Molecular Weight212.32 g/mol
Exact Mass212.11
IUPAC Name4-methyl-3-(2-methylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione
SMILESCC1CCCCN1c1n[nH]c(=S)n1C
InChIInChI=1S/C9H16N4S/c1-7-5-3-4-6-13(7)8-10-11-9(14)12(8)2/h7H,3-6H2,1-2H3,(H,11,14)
InChIKeyLZQDUXKJPQWCPG-UHFFFAOYSA-N
XLogP1.86
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 1255063
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CID 60890454
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CID 61607810
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CID 61607988
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CID 61608023
CID 61608023
CID 65537731
CID 65537731
CID 65537927
CID 65537927
CID 65538497
CID 65538497
CID 116316525
CID 116316525
CID 4041756
CID 4041756
CID 4373092
CID 4373092
CID 4388522
CID 4388522

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-methylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-methyl-3-(2-methylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione (CID 16768048) is 4-methyl-3-(2-methylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-methyl-3-(2-methylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-methyl-3-(2-methylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione is CC1CCCCN1c1n[nH]c(=S)n1C.
What is the InChIKey of 4-methyl-3-(2-methylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is LZQDUXKJPQWCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4S/c1-7-5-3-4-6-13(7)8-10-11-9(14)12(8)2/h7H,3-6H2,1-2H3,(H,11,14).
What are the key properties of 4-methyl-3-(2-methylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione?
4-methyl-3-(2-methylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 212.32 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-methylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 16768048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).