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

C10H18N4S — CID 43424242

IUPAC4-ethyl-3-(2-methylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione
SMILESCCn1c(N2CCCCC2C)n[nH]c1=S
InChIInChI=1S/C10H18N4S/c1-3-13-9(11-12-10(13)15)14-7-5-4-6-8(14)2/h8H,3-7H2,1-2H3,(H,12,15)
InChIKeyAJBIQJHGBKJGNX-UHFFFAOYSA-N
MW226.35 g/mol
LogP2.34
Rot. Bonds2

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

4-ethyl-3-(2-methylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 43424242) has the molecular formula C10H18N4S and a molecular weight of 226.35 g/mol. Its IUPAC name is 4-ethyl-3-(2-methylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-(2-methylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione
PubChem CID43424242
Molecular FormulaC10H18N4S
Molecular Weight226.35 g/mol
Exact Mass226.13
IUPAC Name4-ethyl-3-(2-methylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione
SMILESCCn1c(N2CCCCC2C)n[nH]c1=S
InChIInChI=1S/C10H18N4S/c1-3-13-9(11-12-10(13)15)14-7-5-4-6-8(14)2/h8H,3-7H2,1-2H3,(H,12,15)
InChIKeyAJBIQJHGBKJGNX-UHFFFAOYSA-N
XLogP2.34
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.35
LogP ≤ 52.34
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 4-ethyl-3-(2-methylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-(2-methylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione (CID 43424242) is 4-ethyl-3-(2-methylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-ethyl-3-(2-methylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-3-(2-methylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione is CCn1c(N2CCCCC2C)n[nH]c1=S.
What is the InChIKey of 4-ethyl-3-(2-methylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is AJBIQJHGBKJGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4S/c1-3-13-9(11-12-10(13)15)14-7-5-4-6-8(14)2/h8H,3-7H2,1-2H3,(H,12,15).
What are the key properties of 4-ethyl-3-(2-methylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione?
4-ethyl-3-(2-methylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 226.35 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(2-methylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 43424242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).